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

• ChemBase编号: 324339
• 分子式: C22H26F2N2O
• 平均质量: 372.4514464
• 单一同位素质量: 372.2013199
• SMILES: C(=O)(N(CC1CN(CCc2c(F)cccc2)CCC1)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)N(CC1CCCN(C1)CCc1ccccc1F)C
• InChI: InChI=1S/C22H26F2N2O/c1-25(22(27)19-8-4-9-20(23)14-19)15-17-6-5-12-26(16-17)13-11-18-7-2-3-10-21(18)24/h2-4,7-10,14,17H,5-6,11-13,15-16H2,1H3
• InChIKey: OKDNUXIEHNYDDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 39.36308 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
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1319265
• LogD (pH = 7.4): 2.8590403
• Log P: 4.09874
• 摩尔折射率: 104.9005 cm^3

Provided by Chembridge

• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 2
• 质子供体: 0
• Log P: 3.57
• LOG S: -4.46