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N-[2-(pyridin-3-yloxy)phenyl]-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
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ChemBase ID:
470094
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Molecular Formular:
C22H22N4O2
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Molecular Mass:
374.43568
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Monoisotopic Mass:
374.17427596
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SMILES and InChIs
SMILES:
N1(C(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1)Cc1ccncc1
Canonical SMILES:
O=C(C1CCCN1Cc1ccncc1)Nc1ccccc1Oc1cccnc1
InChI:
InChI=1S/C22H22N4O2/c27-22(20-7-4-14-26(20)16-17-9-12-23-13-10-17)25-19-6-1-2-8-21(19)28-18-5-3-11-24-15-18/h1-3,5-6,8-13,15,20H,4,7,14,16H2,(H,25,27)
InChIKey:
ZREQHIDANBQTLN-UHFFFAOYSA-N
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Cite this record
CBID:470094 http://www.chembase.cn/molecule-470094.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[2-(pyridin-3-yloxy)phenyl]-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
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IUPAC Traditional name
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N-[2-(pyridin-3-yloxy)phenyl]-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
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Synonyms
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1-(4-pyridinylmethyl)-N-[2-(3-pyridinyloxy)phenyl]prolinamide
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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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11.798289
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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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LogD (pH = 5.5)
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1.0789317
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LogD (pH = 7.4)
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2.3971794
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Log P
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2.5096238
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Molar Refractivity
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108.1759 cm3
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Polarizability
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41.49549 Å3
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Polar Surface Area
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67.35 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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1
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Log P
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2.08
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LOG S
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-3.18
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Polar Surface Area
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67.35 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent