2-ethyl-N-{[7-fluoro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]butanamide

• ChemBase编号: 637757
• 分子式: C29H36FN3O3
• 平均质量: 493.6128432
• 单一同位素质量: 493.27407025
• SMILES: c1(c(CN(C(=O)C(CC)CC)Cc2ccc(cc2)OC)cc2c(n1)cc(cc2)F)N1CCC(CC1)O
• Canonical SMILES: CCC(C(=O)N(Cc1cc2ccc(cc2nc1N1CCC(CC1)O)F)Cc1ccc(cc1)OC)CC
• InChI: InChI=1S/C29H36FN3O3/c1-4-21(5-2)29(35)33(18-20-6-10-26(36-3)11-7-20)19-23-16-22-8-9-24(30)17-27(22)31-28(23)32-14-12-25(34)13-15-32/h6-11,16-17,21,25,34H,4-5,12-15,18-19H2,1-3H3
• InChIKey: KYMYGKFKMBOXGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-{[7-fluoro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]butanamide
• IUPAC传统名: 2-ethyl-N-{[7-fluoro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]butanamide
• 别名: 2-ethyl-N-{[7-fluoro-2-(4-hydroxy-1-piperidinyl)-3-quinolinyl]methyl}-N-(4-methoxybenzyl)butanamide

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): 5.057152
• LogD (pH = 7.4): 5.160421
• Log P: 5.161916
• 摩尔折射率: 140.9552 cm^3
• 极化性: 54.86794 Å^3
• 极化表面积: 65.9 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: 4.65
• LOG S: -5.6
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6