N'-[2-(4-fluorophenyl)ethyl]-N'-{[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl}-N,N-dimethylbutanediamide

• ChemBase编号: 602416
• 分子式: C30H37FN4O3
• 平均质量: 520.6381832
• 单一同位素质量: 520.28496928
• SMILES: c1(c(CN(C(=O)CCC(=O)N(C)C)CCc2ccc(F)cc2)cc2c(n1)c(ccc2)C)N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1nc2c(C)cccc2cc1CN(C(=O)CCC(=O)N(C)C)CCc1ccc(cc1)F
• InChI: InChI=1S/C30H37FN4O3/c1-21-6-4-7-23-18-24(30(32-29(21)23)35-16-5-8-26(36)20-35)19-34(28(38)14-13-27(37)33(2)3)17-15-22-9-11-25(31)12-10-22/h4,6-7,9-12,18,26,36H,5,8,13-17,19-20H2,1-3H3
• InChIKey: XNGQOSALWDYNLZ-UHFFFAOYSA-N

名称和登记号

名称

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

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): 3.6193528
• LogD (pH = 7.4): 3.9063942
• Log P: 3.9116855
• 摩尔折射率: 148.1729 cm^3
• 极化性: 57.167572 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: 4.55
• LOG S: -5.97
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 9