1-({1-[6-(1H-indol-3-yl)pyridine-3-carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one

• ChemBase编号: 707520
• 分子式: C24H26N4O2
• 平均质量: 402.48884
• 单一同位素质量: 402.20557609
• SMILES: c1(c[nH]c2c1cccc2)c1ncc(C(=O)N2CCC(CN3C(=O)CCC3)CC2)cc1
• Canonical SMILES: O=C1CCCN1CC1CCN(CC1)C(=O)c1ccc(nc1)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H26N4O2/c29-23-6-3-11-28(23)16-17-9-12-27(13-10-17)24(30)18-7-8-22(25-14-18)20-15-26-21-5-2-1-4-19(20)21/h1-2,4-5,7-8,14-15,17,26H,3,6,9-13,16H2
• InChIKey: MKASSUOYVMLWII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[6-(1H-indol-3-yl)pyridine-3-carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-({1-[6-(1H-indol-3-yl)pyridine-3-carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one
• 别名: 1-[(1-{[6-(1H-indol-3-yl)pyridin-3-yl]carbonyl}piperidin-4-yl)methyl]pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 14.783657
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1262226
• LogD (pH = 7.4): 2.1267016
• Log P: 2.1267076
• 摩尔折射率: 116.0592 cm^3
• 极化性: 46.614433 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.13
• LOG S: -3.1
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4