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

• ChemBase编号: 452488
• 分子式: C25H35N3O2
• 平均质量: 409.5643
• 单一同位素质量: 409.27292738
• SMILES: c1(c(nc2c(c1)cccc2C)N1CCC(CC1)O)CN(C(=O)C(CC)CC)C1CC1
• Canonical SMILES: CCC(C(=O)N(C1CC1)Cc1cc2cccc(c2nc1N1CCC(CC1)O)C)CC
• InChI: InChI=1S/C25H35N3O2/c1-4-18(5-2)25(30)28(21-9-10-21)16-20-15-19-8-6-7-17(3)23(19)26-24(20)27-13-11-22(29)12-14-27/h6-8,15,18,21-22,29H,4-5,9-14,16H2,1-3H3
• InChIKey: MXOKRAYHSVXIPP-UHFFFAOYSA-N

名称和登记号

名称

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

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): 4.127405
• LogD (pH = 7.4): 4.4258103
• Log P: 4.431398
• 摩尔折射率: 121.9154 cm^3
• 极化性: 47.848347 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: 3.82
• LOG S: -5.53
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5