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

• ChemBase编号: 313999
• 分子式: C27H30FN3O2
• 平均质量: 447.5444032
• 单一同位素质量: 447.23220544
• SMILES: c1(c(nc2c(c1)cccc2C)N1CCC(CC1)O)CN(C(=O)Cc1ccc(F)cc1)C1CC1
• Canonical SMILES: OC1CCN(CC1)c1nc2c(C)cccc2cc1CN(C(=O)Cc1ccc(cc1)F)C1CC1
• InChI: InChI=1S/C27H30FN3O2/c1-18-3-2-4-20-16-21(27(29-26(18)20)30-13-11-24(32)12-14-30)17-31(23-9-10-23)25(33)15-19-5-7-22(28)8-6-19/h2-8,16,23-24,32H,9-15,17H2,1H3
• InChIKey: FMCBZJWGPNBGFG-UHFFFAOYSA-N

名称和登记号

名称

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

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): 3.9717882
• LogD (pH = 7.4): 4.2701926
• Log P: 4.27578
• 摩尔折射率: 128.4503 cm^3
• 极化性: 49.704826 Å^3
• 极化表面积: 56.67 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: 3
• 质子供体: 1
• Log P: 3.63
• LOG S: -6.12
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6