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

• ChemBase编号: 457495
• 分子式: C23H28F2N2O2
• 平均质量: 402.4774264
• 单一同位素质量: 402.21188459
• SMILES: c1(C(=O)N(CC2CCN(CCc3c(OC)cccc3)CC2)C)c(cc(cc1)F)F
• Canonical SMILES: COc1ccccc1CCN1CCC(CC1)CN(C(=O)c1ccc(cc1F)F)C
• InChI: InChI=1S/C23H28F2N2O2/c1-26(23(28)20-8-7-19(24)15-21(20)25)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: FRFGBRHIDDPEQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-difluoro-N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methylbenzamide
• IUPAC传统名: 2,4-difluoro-N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methylbenzamide
• 别名: 2,4-difluoro-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): 0.78772444
• LogD (pH = 7.4): 2.4487846
• Log P: 3.899512
• 摩尔折射率: 111.4625 cm^3
• 极化性: 41.896854 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: 3.69
• LOG S: -4.45
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6