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

• ChemBase编号: 431861
• 分子式: C24H30F2N2O
• 平均质量: 400.5046064
• 单一同位素质量: 400.23262003
• SMILES: c1(C(=O)N(CC2CCN(CCc3c(C)cccc3)CC2)CC)c(c(F)ccc1)F
• Canonical SMILES: CCN(C(=O)c1cccc(c1F)F)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C24H30F2N2O/c1-3-28(24(29)21-9-6-10-22(25)23(21)26)17-19-11-14-27(15-12-19)16-13-20-8-5-4-7-18(20)2/h4-10,19H,3,11-17H2,1-2H3
• InChIKey: QWQZEOSNUZCYDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6077394
• LogD (pH = 7.4): 3.0466466
• Log P: 4.9274125
• 摩尔折射率: 114.7891 cm^3
• 极化性: 42.96073 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 4.51
• LOG S: -5.08
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6