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

• ChemBase编号: 578375
• 分子式: C23H28ClFN2O2
• 平均质量: 418.9320232
• 单一同位素质量: 418.18233405
• SMILES: c1(C(=O)N(CC2CCN(CCc3ccc(cc3)OC)CC2)C)c(cc(cc1)Cl)F
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)c1ccc(cc1F)Cl)C
• InChI: InChI=1S/C23H28ClFN2O2/c1-26(23(28)21-8-5-19(24)15-22(21)25)16-18-10-13-27(14-11-18)12-9-17-3-6-20(29-2)7-4-17/h3-8,15,18H,9-14,16H2,1-2H3
• InChIKey: IJWSSJLBNOBZKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-2-fluoro-N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methylbenzamide
• IUPAC传统名: 4-chloro-2-fluoro-N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methylbenzamide
• 别名: 4-chloro-2-fluoro-N-({1-[2-(4-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): 1.1269653
• LogD (pH = 7.4): 2.687061
• Log P: 4.3608546
• 摩尔折射率: 116.0509 cm^3
• 极化性: 44.103737 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: -4.68
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6