N-{1-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-2-(4-fluorophenyl)ethyl}-2-(dimethylamino)-N-methylacetamide

• ChemBase编号: 784416
• 分子式: C27H32FN3O3
• 平均质量: 465.5596832
• 单一同位素质量: 465.24277012
• SMILES: c1(C(=O)N2CCC(C(N(C(=O)CN(C)C)C)Cc3ccc(F)cc3)CC2)oc2c(c1)cccc2
• Canonical SMILES: Fc1ccc(cc1)CC(N(C(=O)CN(C)C)C)C1CCN(CC1)C(=O)c1cc2c(o1)cccc2
• InChI: InChI=1S/C27H32FN3O3/c1-29(2)18-26(32)30(3)23(16-19-8-10-22(28)11-9-19)20-12-14-31(15-13-20)27(33)25-17-21-6-4-5-7-24(21)34-25/h4-11,17,20,23H,12-16,18H2,1-3H3
• InChIKey: LUDMKYMLCQNKGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-2-(4-fluorophenyl)ethyl}-2-(dimethylamino)-N-methylacetamide
• IUPAC传统名: N-{1-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-2-(4-fluorophenyl)ethyl}-2-(dimethylamino)-N-methylacetamide
• 别名: N~1~-[1-[1-(1-benzofuran-2-ylcarbonyl)-4-piperidinyl]-2-(4-fluorophenyl)ethyl]-N~1~,N~2~,N~2~-trimethylglycinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1813983
• LogD (pH = 7.4): 2.8183122
• Log P: 3.1717658
• 摩尔折射率: 130.8719 cm^3
• 极化性: 50.894318 Å^3
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.44
• LOG S: -3.96
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 6