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

• ChemBase编号: 517498
• 分子式: C25H33F2N3O
• 平均质量: 429.5458264
• 单一同位素质量: 429.25916913
• SMILES: C(=O)(N(CC1CN(Cc2c(F)cccc2)CCC1)CCN(C)C)Cc1c(F)cccc1
• Canonical SMILES: CN(CCN(C(=O)Cc1ccccc1F)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C25H33F2N3O/c1-28(2)14-15-30(25(31)16-21-9-3-5-11-23(21)26)18-20-8-7-13-29(17-20)19-22-10-4-6-12-24(22)27/h3-6,9-12,20H,7-8,13-19H2,1-2H3
• InChIKey: SSGGABRAROLMCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5660985
• LogD (pH = 7.4): 1.95856
• Log P: 3.8088887
• 摩尔折射率: 122.216 cm^3
• 极化性: 46.692604 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: 4.43
• LOG S: -3.35
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 8