N-{[2-(3-hydroxypiperidin-1-yl)-7-methylquinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(trifluoromethyl)benzamide

• ChemBase编号: 780524
• 分子式: C31H35F3N4O3
• 平均质量: 568.6298096
• 单一同位素质量: 568.26612566
• SMILES: c1(c(CN(C(=O)c2ccc(C(F)(F)F)cc2)CCCN2C(=O)CCC2)cc2c(n1)cc(cc2)C)N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1nc2cc(C)ccc2cc1CN(C(=O)c1ccc(cc1)C(F)(F)F)CCCN1CCCC1=O
• InChI: InChI=1S/C31H35F3N4O3/c1-21-7-8-23-18-24(29(35-27(23)17-21)37-14-2-5-26(39)20-37)19-38(16-4-15-36-13-3-6-28(36)40)30(41)22-9-11-25(12-10-22)31(32,33)34/h7-12,17-18,26,39H,2-6,13-16,19-20H2,1H3
• InChIKey: PJBHZBLTHMVDLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3-hydroxypiperidin-1-yl)-7-methylquinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(trifluoromethyl)benzamide
• IUPAC传统名: N-{[2-(3-hydroxypiperidin-1-yl)-7-methylquinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(trifluoromethyl)benzamide
• 别名: N-{[2-(3-hydroxy-1-piperidinyl)-7-methyl-3-quinolinyl]methyl}-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-4-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.869814
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.0504007
• LogD (pH = 7.4): 4.5428767
• Log P: 4.5551014
• 摩尔折射率: 152.7752 cm^3
• 极化性: 57.534893 Å^3
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.24
• LOG S: -6.76
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 8