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ethyl 3-benzyl-1-(1H-pyrazol-3-ylmethyl)piperidine-3-carboxylate
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ChemBase ID:
360095
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Molecular Formular:
C19H25N3O2
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Molecular Mass:
327.4207
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Monoisotopic Mass:
327.19467706
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SMILES and InChIs
SMILES:
C1(C(=O)OCC)(CN(Cc2n[nH]cc2)CCC1)Cc1ccccc1
Canonical SMILES:
CCOC(=O)C1(CCCN(C1)Cc1n[nH]cc1)Cc1ccccc1
InChI:
InChI=1S/C19H25N3O2/c1-2-24-18(23)19(13-16-7-4-3-5-8-16)10-6-12-22(15-19)14-17-9-11-20-21-17/h3-5,7-9,11H,2,6,10,12-15H2,1H3,(H,20,21)
InChIKey:
NGIGGGBLHIBWSV-UHFFFAOYSA-N
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Cite this record
CBID:360095 http://www.chembase.cn/molecule-360095.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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ethyl 3-benzyl-1-(1H-pyrazol-3-ylmethyl)piperidine-3-carboxylate
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IUPAC Traditional name
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ethyl 3-benzyl-1-(1H-pyrazol-3-ylmethyl)piperidine-3-carboxylate
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Synonyms
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ethyl 3-benzyl-1-(1H-pyrazol-3-ylmethyl)-3-piperidinecarboxylate
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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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14.190962
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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1.0014983
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LogD (pH = 7.4)
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2.7018683
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Log P
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3.1664054
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Molar Refractivity
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94.7085 cm3
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Polarizability
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36.70559 Å3
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Polar Surface Area
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58.22 Å2
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Rotatable Bonds
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7
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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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1
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Log P
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3.53
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LOG S
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-2.42
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Polar Surface Area
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58.22 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent