N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-2,3-difluoro-N-methylbenzamide

• ChemBase编号: 371374
• 分子式: C22H25ClF2N2O
• 平均质量: 406.8965064
• 单一同位素质量: 406.16234755
• SMILES: c1(C(=O)N(CC2CCN(CCc3ccc(Cl)cc3)CC2)C)c(c(F)ccc1)F
• Canonical SMILES: Clc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)c1cccc(c1F)F)C
• InChI: InChI=1S/C22H25ClF2N2O/c1-26(22(28)19-3-2-4-20(24)21(19)25)15-17-10-13-27(14-11-17)12-9-16-5-7-18(23)8-6-16/h2-8,17H,9-15H2,1H3
• InChIKey: SIYWPTLIUPYNLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4433349
• LogD (pH = 7.4): 3.0202885
• Log P: 4.661228
• 摩尔折射率: 109.8041 cm^3
• 极化性: 41.25536 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: 4.24
• LOG S: -5.27
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6