N-{[7-chloro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]-2-(3-methyl-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 370465
• 分子式: C29H31ClFN5O2
• 平均质量: 536.0401432
• 单一同位素质量: 535.21503116
• SMILES: c1(c(CN(C(=O)Cn2nc(cc2)C)CCc2ccc(F)cc2)cc2c(n1)cc(cc2)Cl)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1nc2cc(Cl)ccc2cc1CN(C(=O)Cn1ccc(n1)C)CCc1ccc(cc1)F
• InChI: InChI=1S/C29H31ClFN5O2/c1-20-8-15-36(33-20)19-28(38)35(12-9-21-2-6-25(31)7-3-21)18-23-16-22-4-5-24(30)17-27(22)32-29(23)34-13-10-26(37)11-14-34/h2-8,15-17,26,37H,9-14,18-19H2,1H3
• InChIKey: VQTUADJOMQOGBW-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]-2-(3-methyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-{[7-chloro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]-2-(3-methylpyrazol-1-yl)acetamide
• 别名: N-{[7-chloro-2-(4-hydroxy-1-piperidinyl)-3-quinolinyl]methyl}-N-[2-(4-fluorophenyl)ethyl]-2-(3-methyl-1H-pyrazol-1-yl)acetamide

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): 4.259687
• LogD (pH = 7.4): 4.312719
• Log P: 4.3134384
• 摩尔折射率: 158.6422 cm^3
• 极化性: 56.864586 Å^3
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.83
• LOG S: -7.52
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 8