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

• ChemBase编号: 662901
• 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(C1CC1)C(=O)CCC=C
• Canonical SMILES: C=CCCC(=O)N(C1CC1)Cc1cc2cccc(c2nc1N1CCC(CC1)O)C
• InChI: InChI=1S/C24H31N3O2/c1-3-4-8-22(29)27(20-9-10-20)16-19-15-18-7-5-6-17(2)23(18)25-24(19)26-13-11-21(28)12-14-26/h3,5-7,15,20-21,28H,1,4,8-14,16H2,2H3
• InChIKey: YVZYCNQBPVWSFF-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}pent-4-enamide
• IUPAC传统名: N-cyclopropyl-N-{[2-(4-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl}pent-4-enamide
• 别名: N-cyclopropyl-N-{[2-(4-hydroxy-1-piperidinyl)-8-methyl-3-quinolinyl]methyl}-4-pentenamide

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): 3.2804308
• LogD (pH = 7.4): 3.5788362
• Log P: 3.5844238
• 摩尔折射率: 117.385 cm^3
• 极化性: 45.765984 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.02
• LOG S: -5.64
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 7