N'-{[7-chloro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl}-N'-[2-(4-fluorophenyl)ethyl]-N,N-dimethylbutanediamide

• ChemBase编号: 674867
• 分子式: C29H34ClFN4O3
• 平均质量: 541.0566632
• 单一同位素质量: 540.23034687
• SMILES: c1(c(CN(C(=O)CCC(=O)N(C)C)CCc2ccc(F)cc2)cc2c(n1)cc(cc2)Cl)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1nc2cc(Cl)ccc2cc1CN(C(=O)CCC(=O)N(C)C)CCc1ccc(cc1)F
• InChI: InChI=1S/C29H34ClFN4O3/c1-33(2)27(37)9-10-28(38)35(14-11-20-3-7-24(31)8-4-20)19-22-17-21-5-6-23(30)18-26(21)32-29(22)34-15-12-25(36)13-16-34/h3-8,17-18,25,36H,9-16,19H2,1-2H3
• InChIKey: GCYMABSVYGYCBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-{[7-chloro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl}-N'-[2-(4-fluorophenyl)ethyl]-N,N-dimethylbutanediamide
• IUPAC传统名: N'-{[7-chloro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl}-N'-[2-(4-fluorophenyl)ethyl]-N,N-dimethylsuccinamide
• 别名: N-{[7-chloro-2-(4-hydroxy-1-piperidinyl)-3-quinolinyl]methyl}-N-[2-(4-fluorophenyl)ethyl]-N',N'-dimethylsuccinamide

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4920392
• LogD (pH = 7.4): 3.5441973
• Log P: 3.5449057
• 摩尔折射率: 148.1573 cm^3
• 极化性: 57.2818 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: 4.19
• LOG S: -6.54
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 9