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

• ChemBase编号: 406657
• 分子式: C25H34N4O2
• 平均质量: 422.56306
• 单一同位素质量: 422.26817635
• SMILES: n1c2c(OC)cccc2ccc1CN1CCC(N2CCC(C(=O)NC3CC3)CC2)CC1
• Canonical SMILES: COc1cccc2c1nc(cc2)CN1CCC(CC1)N1CCC(CC1)C(=O)NC1CC1
• InChI: InChI=1S/C25H34N4O2/c1-31-23-4-2-3-18-5-6-21(26-24(18)23)17-28-13-11-22(12-14-28)29-15-9-19(10-16-29)25(30)27-20-7-8-20/h2-6,19-20,22H,7-17H2,1H3,(H,27,30)
• InChIKey: LWQWXYXOVIGXGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.848406
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0226305
• LogD (pH = 7.4): -0.4326138
• Log P: 1.9783126
• 摩尔折射率: 122.2261 cm^3
• 极化性: 49.180717 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: 1.27
• LOG S: -3.0
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5