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

• ChemBase编号: 434737
• 分子式: C24H30N4O3
• 平均质量: 422.52
• 单一同位素质量: 422.23179084
• SMILES: C1(C(=O)N(Cc2cc3c(nccc3)cc2)C)CN(C(=O)CC1)CCCN1C(=O)CCC1
• Canonical SMILES: O=C(N(Cc1ccc2c(c1)cccn2)C)C1CCC(=O)N(C1)CCCN1CCCC1=O
• InChI: InChI=1S/C24H30N4O3/c1-26(16-18-7-9-21-19(15-18)5-2-11-25-21)24(31)20-8-10-23(30)28(17-20)14-4-13-27-12-3-6-22(27)29/h2,5,7,9,11,15,20H,3-4,6,8,10,12-14,16-17H2,1H3
• InChIKey: ITEILAOFWQVZJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4859968
• LogD (pH = 7.4): 0.52184755
• Log P: 0.52232623
• 摩尔折射率: 118.042 cm^3
• 极化性: 46.727253 Å^3
• 极化表面积: 73.82 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: 4
• 质子供体: 0
• Log P: 0.83
• LOG S: -1.75
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 7