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(3R,5R)-N-(2-hydroxyethyl)-1-(2-phenylethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide
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ChemBase ID:
470295
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Molecular Formular:
C21H33N3O2
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Molecular Mass:
359.50562
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Monoisotopic Mass:
359.25727731
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SMILES and InChIs
SMILES:
[C@H]1(C(=O)NCCO)CN(C[C@H](C1)CN1CCCC1)CCc1ccccc1
Canonical SMILES:
OCCNC(=O)[C@H]1CN(CCc2ccccc2)C[C@H](C1)CN1CCCC1
InChI:
InChI=1S/C21H33N3O2/c25-13-9-22-21(26)20-14-19(15-23-10-4-5-11-23)16-24(17-20)12-8-18-6-2-1-3-7-18/h1-3,6-7,19-20,25H,4-5,8-17H2,(H,22,26)/t19-,20-/m1/s1
InChIKey:
SQMHSEOYSYNYTE-WOJBJXKFSA-N
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Cite this record
CBID:470295 http://www.chembase.cn/molecule-470295.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(3R,5R)-N-(2-hydroxyethyl)-1-(2-phenylethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide
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IUPAC Traditional name
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(3R,5R)-N-(2-hydroxyethyl)-1-(2-phenylethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide
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Synonyms
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(3R,5R)-N-(2-hydroxyethyl)-1-(2-phenylethyl)-5-(1-pyrrolidinylmethyl)-3-piperidinecarboxamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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15.427273
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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-4.5930133
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LogD (pH = 7.4)
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-2.0327687
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Log P
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1.2433482
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Molar Refractivity
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106.1641 cm3
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Polarizability
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41.30155 Å3
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Polar Surface Area
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55.81 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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2
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Log P
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1.87
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LOG S
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-1.75
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Polar Surface Area
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55.81 Å2
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Rotatable Bonds
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8
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent