3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[2-(4-fluorophenyl)ethyl]-N-{[2-(3-hydroxypiperidin-1-yl)-5,8-dimethoxyquinolin-3-yl]methyl}propanamide

• ChemBase编号: 770864
• 分子式: C33H40FN5O4
• 平均质量: 589.7002032
• 单一同位素质量: 589.30643301
• SMILES: c1(c(cc2c(n1)c(ccc2OC)OC)CN(C(=O)CCn1nc(cc1C)C)CCc1ccc(F)cc1)N1CC(O)CCC1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)CCn1nc(cc1C)C)CCc1ccc(cc1)F)c(n2)N1CCCC(C1)O)OC
• InChI: InChI=1S/C33H40FN5O4/c1-22-18-23(2)39(36-22)17-14-31(41)37(16-13-24-7-9-26(34)10-8-24)20-25-19-28-29(42-3)11-12-30(43-4)32(28)35-33(25)38-15-5-6-27(40)21-38/h7-12,18-19,27,40H,5-6,13-17,20-21H2,1-4H3
• InChIKey: UXYORCDTNAYMAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[2-(4-fluorophenyl)ethyl]-N-{[2-(3-hydroxypiperidin-1-yl)-5,8-dimethoxyquinolin-3-yl]methyl}propanamide
• IUPAC传统名: 3-(3,5-dimethylpyrazol-1-yl)-N-[2-(4-fluorophenyl)ethyl]-N-{[2-(3-hydroxypiperidin-1-yl)-5,8-dimethoxyquinolin-3-yl]methyl}propanamide
• 别名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[2-(4-fluorophenyl)ethyl]-N-{[2-(3-hydroxy-1-piperidinyl)-5,8-dimethoxy-3-quinolinyl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.869814
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 4.2624755
• LogD (pH = 7.4): 4.2876987
• Log P: 4.2880282
• 摩尔折射率: 176.3921 cm^3
• 极化性: 63.64392 Å^3
• 极化表面积: 92.95 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 5.65
• LOG S: -8.22
• 极化表面积: 92.95 Å^2
• 可自由旋转的化学键: 9