1-{1-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 845467
• Molecular Formular: C23H35N5O2
• Molecular Mass: 413.5563
• Monoisotopic Mass: 413.27907539
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(CC1)CCN1C(=O)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)CCN1CCCC1=O)NCc1ccccn1
• InChI: InChI=1S/C23H35N5O2/c29-22-7-4-11-27(22)16-15-26-13-8-21(9-14-26)28-12-3-5-19(18-28)23(30)25-17-20-6-1-2-10-24-20/h1-2,6,10,19,21H,3-5,7-9,11-18H2,(H,25,30)
• InChIKey: JJEOXYHNRPTMBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-{1-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• Synonyms: 1'-[2-(2-oxopyrrolidin-1-yl)ethyl]-N-(pyridin-2-ylmethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.363274
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.751267
• LogD (pH = 7.4): -2.7877967
• Log P: -0.07645845
• Molar Refractivity: 117.5051 cm^3
• Polarizability: 45.860134 Å^3
• Polar Surface Area: 68.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.18
• LOG S: -2.38
• Polar Surface Area: 68.78 Å^2
• Rotatable Bonds: 7