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

• ChemBase编号: 428284
• 分子式: C27H28F3N3O2
• 平均质量: 483.5253296
• 单一同位素质量: 483.21336181
• SMILES: c1(c(nc2c(c1)cccc2C)N1CCC(CC1)O)CN(C(=O)c1c(C(F)(F)F)cccc1)C1CC1
• Canonical SMILES: OC1CCN(CC1)c1nc2c(C)cccc2cc1CN(C(=O)c1ccccc1C(F)(F)F)C1CC1
• InChI: InChI=1S/C27H28F3N3O2/c1-17-5-4-6-18-15-19(25(31-24(17)18)32-13-11-21(34)12-14-32)16-33(20-9-10-20)26(35)22-7-2-3-8-23(22)27(28,29)30/h2-8,15,20-21,34H,9-14,16H2,1H3
• InChIKey: LKWXEYKOJFLYNZ-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}-2-(trifluoromethyl)benzamide
• IUPAC传统名: N-cyclopropyl-N-{[2-(4-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl}-2-(trifluoromethyl)benzamide
• 别名: N-cyclopropyl-N-{[2-(4-hydroxy-1-piperidinyl)-8-methyl-3-quinolinyl]methyl}-2-(trifluoromethyl)benzamide

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): 4.7268066
• LogD (pH = 7.4): 5.025175
• Log P: 5.0307612
• 摩尔折射率: 130.1562 cm^3
• 极化性: 48.941128 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.77
• LOG S: -7.04
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5