1-cyclopentyl-N-methyl-6-oxo-N-(quinolin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 444798
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(CC(C(=O)N(Cc2nc3c(cc2)cccc3)C)CCC1=O)C1CCCC1
• Canonical SMILES: O=C(N(Cc1ccc2c(n1)cccc2)C)C1CCC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C22H27N3O2/c1-24(15-18-12-10-16-6-2-5-9-20(16)23-18)22(27)17-11-13-21(26)25(14-17)19-7-3-4-8-19/h2,5-6,9-10,12,17,19H,3-4,7-8,11,13-15H2,1H3
• InChIKey: SUGWSRFHTMALCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-methyl-6-oxo-N-(quinolin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-methyl-6-oxo-N-(quinolin-2-ylmethyl)piperidine-3-carboxamide
• 别名: 1-cyclopentyl-N-methyl-6-oxo-N-(2-quinolinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4214227
• LogD (pH = 7.4): 2.4259405
• Log P: 2.4259984
• 摩尔折射率: 103.882 cm^3
• 极化性: 41.846928 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 2.42
• LOG S: -3.46
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4