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

• ChemBase编号: 584276
• 分子式: C31H36FN5O2
• 平均质量: 529.6482432
• 单一同位素质量: 529.28530364
• SMILES: c1(c(CN(C(=O)CCn2nc(cc2)C)CCc2ccc(F)cc2)cc2c(n1)c(ccc2)C)N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1nc2c(cc1CN(C(=O)CCn1ccc(n1)C)CCc1ccc(cc1)F)cccc2C
• InChI: InChI=1S/C31H36FN5O2/c1-22-5-3-6-25-19-26(31(33-30(22)25)36-15-4-7-28(38)21-36)20-35(16-13-24-8-10-27(32)11-9-24)29(39)14-18-37-17-12-23(2)34-37/h3,5-6,8-12,17,19,28,38H,4,7,13-16,18,20-21H2,1-2H3
• InChIKey: TYIGNFFTSAZLCP-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}-3-(3-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-N-{[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl}-3-(3-methylpyrazol-1-yl)propanamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-N-{[2-(3-hydroxy-1-piperidinyl)-8-methyl-3-quinolinyl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide

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): 4.6238236
• LogD (pH = 7.4): 4.9119263
• Log P: 4.917231
• 摩尔折射率: 163.3572 cm^3
• 极化性: 58.598137 Å^3
• 极化表面积: 74.49 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: 5
• 质子供体: 1
• Log P: 5.3
• LOG S: -7.94
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 9