N-[(1-cyclopentylpiperidin-4-yl)methyl]-6-oxo-N-(pyridin-3-ylmethyl)-1,6-dihydropyridine-2-carboxamide

• ChemBase ID: 622904
• Molecular Formular: C23H30N4O2
• Molecular Mass: 394.5099
• Monoisotopic Mass: 394.23687622
• SMILES: c1(C(=O)N(Cc2cnccc2)CC2CCN(CC2)C2CCCC2)[nH]c(=O)ccc1
• Canonical SMILES: O=c1cccc([nH]1)C(=O)N(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H30N4O2/c28-22-9-3-8-21(25-22)23(29)27(17-19-5-4-12-24-15-19)16-18-10-13-26(14-11-18)20-6-1-2-7-20/h3-5,8-9,12,15,18,20H,1-2,6-7,10-11,13-14,16-17H2,(H,25,28)
• InChIKey: JYSAAPHJEUCXNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-cyclopentylpiperidin-4-yl)methyl]-6-oxo-N-(pyridin-3-ylmethyl)-1,6-dihydropyridine-2-carboxamide
• IUPAC Traditional name: N-[(1-cyclopentylpiperidin-4-yl)methyl]-6-oxo-N-(pyridin-3-ylmethyl)-1H-pyridine-2-carboxamide
• Synonyms: N-[(1-cyclopentylpiperidin-4-yl)methyl]-6-oxo-N-(pyridin-3-ylmethyl)-1,6-dihydropyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.4152975
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8882892
• LogD (pH = 7.4): -0.8301641
• Log P: 0.9417083
• Molar Refractivity: 116.1042 cm^3
• Polarizability: 43.84855 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.99
• LOG S: -1.62
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 6