2-(3,4-difluorophenyl)-N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)acetamide

• ChemBase编号: 766219
• 分子式: C25H32F3N3O
• 平均质量: 447.5362896
• 单一同位素质量: 447.24974732
• SMILES: C(=O)(N(CC1CN(Cc2c(F)cccc2)CCC1)CCN(C)C)Cc1cc(c(cc1)F)F
• Canonical SMILES: CN(CCN(C(=O)Cc1ccc(c(c1)F)F)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C25H32F3N3O/c1-29(2)12-13-31(25(32)15-19-9-10-23(27)24(28)14-19)17-20-6-5-11-30(16-20)18-21-7-3-4-8-22(21)26/h3-4,7-10,14,20H,5-6,11-13,15-18H2,1-2H3
• InChIKey: WVSHETRISRVUJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-difluorophenyl)-N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)acetamide
• IUPAC传统名: 2-(3,4-difluorophenyl)-N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)acetamide
• 别名: 2-(3,4-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: 46.37679 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: 4.51
• LOG S: -3.85
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 8