N-ethyl-2-(4-fluorophenyl)-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}benzamide

• ChemBase编号: 843341
• 分子式: C27H36FN3O
• 平均质量: 437.5926432
• 单一同位素质量: 437.28424101
• SMILES: C(=O)(c1c(c2ccc(cc2)F)cccc1)N(CC1CCN(C2CCN(CC2)C)CC1)CC
• Canonical SMILES: CCN(C(=O)c1ccccc1c1ccc(cc1)F)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C27H36FN3O/c1-3-30(20-21-12-18-31(19-13-21)24-14-16-29(2)17-15-24)27(32)26-7-5-4-6-25(26)22-8-10-23(28)11-9-22/h4-11,21,24H,3,12-20H2,1-2H3
• InChIKey: CQJJWVFIZPBCKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(4-fluorophenyl)-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}benzamide
• IUPAC传统名: N-ethyl-2-(4-fluorophenyl)-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}benzamide
• 别名: N-ethyl-4'-fluoro-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]-2-biphenylcarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1525798
• LogD (pH = 7.4): 1.1738603
• Log P: 3.9321866
• 摩尔折射率: 130.7512 cm^3
• 极化性: 51.15976 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.49
• LOG S: -2.88
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5