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

• ChemBase编号: 633082
• 分子式: C23H28ClFN2O
• 平均质量: 402.9326232
• 单一同位素质量: 402.18741943
• SMILES: C(=O)(N(CC1CCN(CCc2c(F)cccc2)CC1)C)Cc1c(Cl)cccc1
• Canonical SMILES: CN(C(=O)Cc1ccccc1Cl)CC1CCN(CC1)CCc1ccccc1F
• InChI: InChI=1S/C23H28ClFN2O/c1-26(23(28)16-20-7-2-4-8-21(20)24)17-18-10-13-27(14-11-18)15-12-19-6-3-5-9-22(19)25/h2-9,18H,10-17H2,1H3
• InChIKey: XQHXAUXGTXJZEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenyl)-N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylacetamide
• IUPAC传统名: 2-(2-chlorophenyl)-N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylacetamide
• 别名: 2-(2-chlorophenyl)-N-({1-[2-(2-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N-methylacetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5860959
• LogD (pH = 7.4): 3.3287964
• Log P: 4.4986916
• 摩尔折射率: 113.6391 cm^3
• 极化性: 43.62331 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 4.43
• LOG S: -4.64
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7