N-(1-benzylpiperidin-4-yl)-2-(cyclopentylmethyl)-1,6-dimethyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 728611
• 分子式: C26H35N3O2
• 平均质量: 421.575
• 单一同位素质量: 421.27292738
• SMILES: c1(c(n(c(cc1=O)C)C)CC1CCCC1)C(=O)NC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(c1c(=O)cc(n(c1CC1CCCC1)C)C)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C26H35N3O2/c1-19-16-24(30)25(23(28(19)2)17-20-8-6-7-9-20)26(31)27-22-12-14-29(15-13-22)18-21-10-4-3-5-11-21/h3-5,10-11,16,20,22H,6-9,12-15,17-18H2,1-2H3,(H,27,31)
• InChIKey: KHZQTDQDDYGSDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzylpiperidin-4-yl)-2-(cyclopentylmethyl)-1,6-dimethyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(1-benzylpiperidin-4-yl)-2-(cyclopentylmethyl)-1,6-dimethyl-4-oxopyridine-3-carboxamide
• 别名: N-(1-benzyl-4-piperidinyl)-2-(cyclopentylmethyl)-1,6-dimethyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.482786
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0720733
• LogD (pH = 7.4): 2.830622
• Log P: 3.4957223
• 摩尔折射率: 128.4796 cm^3
• 极化性: 48.44057 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.97
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 6