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

• ChemBase编号: 622904
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-6-oxo-N-(pyridin-3-ylmethyl)-1,6-dihydropyridine-2-carboxamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-6-oxo-N-(pyridin-3-ylmethyl)-1H-pyridine-2-carboxamide
• 别名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-6-oxo-N-(pyridin-3-ylmethyl)-1,6-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.4152975
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8882892
• LogD (pH = 7.4): -0.8301641
• Log P: 0.9417083
• 摩尔折射率: 116.1042 cm^3
• 极化性: 43.84855 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.99
• LOG S: -1.62
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6