2-(3,5-difluorophenyl)-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylacetamide

• ChemBase编号: 352921
• 分子式: C23H27F3N2O
• 平均质量: 404.4684896
• 单一同位素质量: 404.20754815
• SMILES: C(=O)(N(CC1CCN(CCc2cc(F)ccc2)CC1)C)Cc1cc(cc(c1)F)F
• Canonical SMILES: Fc1cccc(c1)CCN1CCC(CC1)CN(C(=O)Cc1cc(F)cc(c1)F)C
• InChI: InChI=1S/C23H27F3N2O/c1-27(23(29)14-19-12-21(25)15-22(26)13-19)16-18-6-9-28(10-7-18)8-5-17-3-2-4-20(24)11-17/h2-4,11-13,15,18H,5-10,14,16H2,1H3
• InChIKey: WJXZRFQANGRSFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-difluorophenyl)-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylacetamide
• IUPAC传统名: 2-(3,5-difluorophenyl)-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylacetamide
• 别名: 2-(3,5-difluorophenyl)-N-({1-[2-(3-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): 1.2508689
• LogD (pH = 7.4): 2.9892187
• Log P: 4.180051
• 摩尔折射率: 109.2671 cm^3
• 极化性: 41.11024 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: 4.0
• LOG S: -5.14
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7