2-chloro-N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylbenzamide

• ChemBase编号: 821041
• 分子式: C22H26ClFN2O
• 平均质量: 388.9060432
• 单一同位素质量: 388.17176936
• SMILES: C(=O)(c1c(Cl)cccc1)N(CC1CN(CCc2c(F)cccc2)CCC1)C
• Canonical SMILES: Fc1ccccc1CCN1CCCC(C1)CN(C(=O)c1ccccc1Cl)C
• InChI: InChI=1S/C22H26ClFN2O/c1-25(22(27)19-9-3-4-10-20(19)23)15-17-7-6-13-26(16-17)14-12-18-8-2-5-11-21(18)24/h2-5,8-11,17H,6-7,12-16H2,1H3
• InChIKey: ZEMBJSPVJOFARC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylbenzamide
• IUPAC传统名: 2-chloro-N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylbenzamide
• 别名: 2-chloro-N-({1-[2-(2-fluorophenyl)ethyl]-3-piperidinyl}methyl)-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.601917
• LogD (pH = 7.4): 3.331789
• Log P: 4.560083
• 摩尔折射率: 109.4889 cm^3
• 极化性: 41.58481 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 4.14
• LOG S: -4.66
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6