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

• ChemBase编号: 662997
• 分子式: C30H32ClFN4O3
• 平均质量: 551.0514832
• 单一同位素质量: 550.2146968
• SMILES: c1(c(CN(C(=O)Cc2c(onc2C)C)CCc2ccc(F)cc2)cc2c(n1)cc(cc2)Cl)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1nc2cc(Cl)ccc2cc1CN(C(=O)Cc1c(C)noc1C)CCc1ccc(cc1)F
• InChI: InChI=1S/C30H32ClFN4O3/c1-19-27(20(2)39-34-19)17-29(38)36(12-9-21-3-7-25(32)8-4-21)18-23-15-22-5-6-24(31)16-28(22)33-30(23)35-13-10-26(37)11-14-35/h3-8,15-16,26,37H,9-14,17-18H2,1-2H3
• InChIKey: CKCIVMJEERNMOF-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}-2-(dimethyl-1,2-oxazol-4-yl)-N-[2-(4-fluorophenyl)ethyl]acetamide
• IUPAC传统名: N-{[7-chloro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl}-2-(dimethyl-1,2-oxazol-4-yl)-N-[2-(4-fluorophenyl)ethyl]acetamide
• 别名: N-{[7-chloro-2-(4-hydroxy-1-piperidinyl)-3-quinolinyl]methyl}-2-(3,5-dimethyl-4-isoxazolyl)-N-[2-(4-fluorophenyl)ethyl]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): 4.556536
• LogD (pH = 7.4): 4.6087413
• Log P: 4.6094503
• 摩尔折射率: 151.5535 cm^3
• 极化性: 57.811073 Å^3
• 极化表面积: 82.7 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: 4.06
• LOG S: -7.7
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 8