N-cyclopropyl-N-{[2-(4-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl}cyclobutanecarboxamide

• ChemBase编号: 498825
• 分子式: C24H31N3O2
• 平均质量: 393.52184
• 单一同位素质量: 393.24162725
• SMILES: c1(c(nc2c(c1)cccc2C)N1CCC(CC1)O)CN(C(=O)C1CCC1)C1CC1
• Canonical SMILES: OC1CCN(CC1)c1nc2c(C)cccc2cc1CN(C(=O)C1CCC1)C1CC1
• InChI: InChI=1S/C24H31N3O2/c1-16-4-2-7-18-14-19(15-27(20-8-9-20)24(29)17-5-3-6-17)23(25-22(16)18)26-12-10-21(28)11-13-26/h2,4,7,14,17,20-21,28H,3,5-6,8-13,15H2,1H3
• InChIKey: JNWDPHHROABTRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{[2-(4-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl}cyclobutanecarboxamide
• IUPAC传统名: N-cyclopropyl-N-{[2-(4-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl}cyclobutanecarboxamide
• 别名: N-cyclopropyl-N-{[2-(4-hydroxy-1-piperidinyl)-8-methyl-3-quinolinyl]methyl}cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.219111
• LogD (pH = 7.4): 3.517516
• Log P: 3.5231035
• 摩尔折射率: 115.5122 cm^3
• 极化性: 45.26926 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.83
• LOG S: -5.12
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5