N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide

• ChemBase编号: 352507
• 分子式: C24H32N4O3
• 平均质量: 424.53588
• 单一同位素质量: 424.2474409
• SMILES: c1([nH]c2c(c1C)cccc2)CN(C(=O)C1CN(C(=O)CC1)CCCN1C(=O)CCC1)C
• Canonical SMILES: O=C(N(Cc1[nH]c2c(c1C)cccc2)C)C1CCC(=O)N(C1)CCCN1CCCC1=O
• InChI: InChI=1S/C24H32N4O3/c1-17-19-7-3-4-8-20(19)25-21(17)16-26(2)24(31)18-10-11-23(30)28(15-18)14-6-13-27-12-5-9-22(27)29/h3-4,7-8,18,25H,5-6,9-16H2,1-2H3
• InChIKey: WFYOZUAXIAOCQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• IUPAC传统名: N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• 别名: N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]-6-oxo-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.756508
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.89685583
• LogD (pH = 7.4): 0.8968561
• Log P: 0.8968561
• 摩尔折射率: 120.1259 cm^3
• 极化性: 47.080544 Å^3
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.38
• LOG S: -3.21
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 7