1-{1-[(8-methoxyquinolin-2-yl)methyl]piperidin-4-yl}-N-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 703777
• 分子式: C25H36N4O2
• 平均质量: 424.57894
• 单一同位素质量: 424.28382641
• SMILES: n1c2c(OC)cccc2ccc1CN1CCC(N2CCC(C(=O)NC(C)C)CC2)CC1
• Canonical SMILES: COc1cccc2c1nc(cc2)CN1CCC(CC1)N1CCC(CC1)C(=O)NC(C)C
• InChI: InChI=1S/C25H36N4O2/c1-18(2)26-25(30)20-9-15-29(16-10-20)22-11-13-28(14-12-22)17-21-8-7-19-5-4-6-23(31-3)24(19)27-21/h4-8,18,20,22H,9-17H2,1-3H3,(H,26,30)
• InChIKey: MIBFONGZUHKDLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(8-methoxyquinolin-2-yl)methyl]piperidin-4-yl}-N-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-isopropyl-1-{1-[(8-methoxyquinolin-2-yl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• 别名: N-isopropyl-1'-[(8-methoxy-2-quinolinyl)methyl]-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.994188
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7148122
• LogD (pH = 7.4): -0.124795355
• Log P: 2.2861311
• 摩尔折射率: 124.1823 cm^3
• 极化性: 49.916447 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.04
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4