2-(3-chlorophenyl)-N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylacetamide

• ChemBase编号: 498461
• 分子式: C23H28ClFN2O
• 平均质量: 402.9326232
• 单一同位素质量: 402.18741943
• SMILES: C(=O)(N(CC1CCN(CCc2ccc(F)cc2)CC1)C)Cc1cc(Cl)ccc1
• Canonical SMILES: Fc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)Cc1cccc(c1)Cl)C
• InChI: InChI=1S/C23H28ClFN2O/c1-26(23(28)16-20-3-2-4-21(24)15-20)17-19-10-13-27(14-11-19)12-9-18-5-7-22(25)8-6-18/h2-8,15,19H,9-14,16-17H2,1H3
• InChIKey: AQNJOSBAVSEKAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorophenyl)-N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylacetamide
• IUPAC传统名: 2-(3-chlorophenyl)-N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylacetamide
• 别名: 2-(3-chlorophenyl)-N-({1-[2-(4-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): 1.3262075
• LogD (pH = 7.4): 2.9443116
• Log P: 4.4986916
• 摩尔折射率: 113.6391 cm^3
• 极化性: 43.618317 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: -5.16
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7