2-(2,6-difluorophenyl)-N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)acetamide

• ChemBase编号: 424067
• 分子式: C25H32F3N3O
• 平均质量: 447.5362896
• 单一同位素质量: 447.24974732
• SMILES: c1(CC(=O)N(CC2CN(Cc3c(F)cccc3)CCC2)CCN(C)C)c(F)cccc1F
• Canonical SMILES: CN(CCN(C(=O)Cc1c(F)cccc1F)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C25H32F3N3O/c1-29(2)13-14-31(25(32)15-21-23(27)10-5-11-24(21)28)17-19-7-6-12-30(16-19)18-20-8-3-4-9-22(20)26/h3-5,8-11,19H,6-7,12-18H2,1-2H3
• InChIKey: CIXNDPRINDYQIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,6-difluorophenyl)-N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)acetamide
• IUPAC传统名: 2-(2,6-difluorophenyl)-N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)acetamide
• 别名: 2-(2,6-difluorophenyl)-N-[2-(dimethylamino)ethyl]-N-{[1-(2-fluorobenzyl)-3-piperidinyl]methyl}acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4233965
• LogD (pH = 7.4): 2.1012619
• Log P: 3.9515908
• 摩尔折射率: 122.4324 cm^3
• 极化性: 46.378693 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.58
• LOG S: -2.92
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 8