1-cyclopentanecarbonyl-N-(isoquinolin-5-ylmethyl)-N-methylpiperidine-4-carboxamide

• ChemBase编号: 825151
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: N1(C(=O)C2CCCC2)CCC(C(=O)N(Cc2c3c(cncc3)ccc2)C)CC1
• Canonical SMILES: O=C(N(Cc1cccc2c1ccnc2)C)C1CCN(CC1)C(=O)C1CCCC1
• InChI: InChI=1S/C23H29N3O2/c1-25(16-20-8-4-7-19-15-24-12-9-21(19)20)22(27)18-10-13-26(14-11-18)23(28)17-5-2-3-6-17/h4,7-9,12,15,17-18H,2-3,5-6,10-11,13-14,16H2,1H3
• InChIKey: HITQSAXADYNDJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentanecarbonyl-N-(isoquinolin-5-ylmethyl)-N-methylpiperidine-4-carboxamide
• IUPAC传统名: 1-cyclopentanecarbonyl-N-(isoquinolin-5-ylmethyl)-N-methylpiperidine-4-carboxamide
• 别名: 1-(cyclopentylcarbonyl)-N-(5-isoquinolinylmethyl)-N-methyl-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1862113
• LogD (pH = 7.4): 2.2941756
• Log P: 2.295795
• 摩尔折射率: 109.7639 cm^3
• 极化性: 43.685345 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: 2.26
• LOG S: -3.9
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4