2-(4-fluorophenyl)-N-methyl-2-(piperidin-1-yl)-N-(quinolin-6-ylmethyl)acetamide

• ChemBase编号: 623856
• 分子式: C24H26FN3O
• 平均质量: 391.4811432
• 单一同位素质量: 391.20599069
• SMILES: C(=O)(C(N1CCCCC1)c1ccc(cc1)F)N(Cc1cc2c(nccc2)cc1)C
• Canonical SMILES: Fc1ccc(cc1)C(C(=O)N(Cc1ccc2c(c1)cccn2)C)N1CCCCC1
• InChI: InChI=1S/C24H26FN3O/c1-27(17-18-7-12-22-20(16-18)6-5-13-26-22)24(29)23(28-14-3-2-4-15-28)19-8-10-21(25)11-9-19/h5-13,16,23H,2-4,14-15,17H2,1H3
• InChIKey: DGLPHFCXDBFWSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-N-methyl-2-(piperidin-1-yl)-N-(quinolin-6-ylmethyl)acetamide
• IUPAC传统名: 2-(4-fluorophenyl)-N-methyl-2-(piperidin-1-yl)-N-(quinolin-6-ylmethyl)acetamide
• 别名: 2-(4-fluorophenyl)-N-methyl-2-piperidin-1-yl-N-(quinolin-6-ylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3720262
• LogD (pH = 7.4): 3.8999288
• Log P: 4.1201878
• 摩尔折射率: 112.9385 cm^3
• 极化性: 44.772858 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.52
• LOG S: -5.06
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5