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

• ChemBase编号: 578421
• 分子式: C30H35FN4O3
• 平均质量: 518.6223032
• 单一同位素质量: 518.26931922
• SMILES: c1(c(CN(C(=O)c2c(F)cccc2)CCCN2C(=O)CCC2)cc2c(n1)cc(cc2)C)N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1nc2cc(C)ccc2cc1CN(C(=O)c1ccccc1F)CCCN1CCCC1=O
• InChI: InChI=1S/C30H35FN4O3/c1-21-11-12-22-18-23(29(32-27(22)17-21)34-14-4-7-24(36)20-34)19-35(16-6-15-33-13-5-10-28(33)37)30(38)25-8-2-3-9-26(25)31/h2-3,8-9,11-12,17-18,24,36H,4-7,10,13-16,19-20H2,1H3
• InChIKey: CFHUGLBQPGPXQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-{[2-(3-hydroxypiperidin-1-yl)-7-methylquinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
• IUPAC传统名: 2-fluoro-N-{[2-(3-hydroxypiperidin-1-yl)-7-methylquinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
• 别名: 2-fluoro-N-{[2-(3-hydroxy-1-piperidinyl)-7-methyl-3-quinolinyl]methyl}-N-[3-(2-oxo-1-pyrrolidinyl)propyl]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): 3.3152542
• LogD (pH = 7.4): 3.8077302
• Log P: 3.8199549
• 摩尔折射率: 147.0179 cm^3
• 极化性: 56.22367 Å^3
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.45
• LOG S: -5.78
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 8