1-(1-cyclopentylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 516723
• Molecular Formular: C22H34N4O
• Molecular Mass: 370.53156
• Monoisotopic Mass: 370.27326173
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCN(CC1)C1CCCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C1CCCC1)NCc1cccnc1
• InChI: InChI=1S/C22H34N4O/c27-22(24-16-18-5-3-11-23-15-18)19-6-4-12-26(17-19)21-9-13-25(14-10-21)20-7-1-2-8-20/h3,5,11,15,19-21H,1-2,4,6-10,12-14,16-17H2,(H,24,27)
• InChIKey: ZHHSQTNLHMUBHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-cyclopentylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-(1-cyclopentylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• Synonyms: 1'-cyclopentyl-N-(3-pyridinylmethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.387148
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.120292
• LogD (pH = 7.4): -1.6801337
• Log P: 1.7242297
• Molar Refractivity: 109.2549 cm^3
• Polarizability: 42.8143 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.58
• LOG S: -2.69
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5