3-chloro-4-fluoro-N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methylbenzamide

• ChemBase编号: 348072
• 分子式: C23H28ClFN2O2
• 平均质量: 418.9320232
• 单一同位素质量: 418.18233405
• SMILES: C(=O)(N(CC1CCN(CCc2c(OC)cccc2)CC1)C)c1cc(c(cc1)F)Cl
• Canonical SMILES: COc1ccccc1CCN1CCC(CC1)CN(C(=O)c1ccc(c(c1)Cl)F)C
• InChI: InChI=1S/C23H28ClFN2O2/c1-26(23(28)19-7-8-21(25)20(24)15-19)16-17-9-12-27(13-10-17)14-11-18-5-3-4-6-22(18)29-2/h3-8,15,17H,9-14,16H2,1-2H3
• InChIKey: IOVWZGOOEPBNMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-fluoro-N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methylbenzamide
• IUPAC传统名: 3-chloro-4-fluoro-N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methylbenzamide
• 别名: 3-chloro-4-fluoro-N-({1-[2-(2-methoxyphenyl)ethyl]-4-piperidinyl}methyl)-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2490671
• LogD (pH = 7.4): 2.9101274
• Log P: 4.3608546
• 摩尔折射率: 116.0509 cm^3
• 极化性: 44.124386 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 4.26
• LOG S: -4.84
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6