N-[(2-methyl-1H-indol-5-yl)methyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide

• ChemBase编号: 705334
• 分子式: C23H30N4O3
• 平均质量: 410.5093
• 单一同位素质量: 410.23179084
• SMILES: N1(C(=O)CCC(C(=O)NCc2cc3cc([nH]c3cc2)C)C1)CCCN1C(=O)CCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCCC1=O)NCc1ccc2c(c1)cc([nH]2)C
• InChI: InChI=1S/C23H30N4O3/c1-16-12-19-13-17(5-7-20(19)25-16)14-24-23(30)18-6-8-22(29)27(15-18)11-3-10-26-9-2-4-21(26)28/h5,7,12-13,18,25H,2-4,6,8-11,14-15H2,1H3,(H,24,30)
• InChIKey: LFBGQLIHMZSPPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methyl-1H-indol-5-yl)methyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• IUPAC传统名: N-[(2-methyl-1H-indol-5-yl)methyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• 别名: N-[(2-methyl-1H-indol-5-yl)methyl]-6-oxo-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.466243
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.43931866
• LogD (pH = 7.4): 0.43931884
• Log P: 0.43931887
• 摩尔折射率: 115.4602 cm^3
• 极化性: 45.235905 Å^3
• 极化表面积: 85.51 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: 2
• Log P: 1.24
• LOG S: -3.28
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 7