2-(dimethylamino)-2-(3-fluorophenyl)-N-[1-(2-fluorophenyl)piperidin-4-yl]acetamide

• ChemBase编号: 706740
• 分子式: C21H25F2N3O
• 平均质量: 373.4395064
• 单一同位素质量: 373.19656888
• SMILES: C(=O)(C(c1cc(F)ccc1)N(C)C)NC1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: Fc1cccc(c1)C(C(=O)NC1CCN(CC1)c1ccccc1F)N(C)C
• InChI: InChI=1S/C21H25F2N3O/c1-25(2)20(15-6-5-7-16(22)14-15)21(27)24-17-10-12-26(13-11-17)19-9-4-3-8-18(19)23/h3-9,14,17,20H,10-13H2,1-2H3,(H,24,27)
• InChIKey: SSTFSYXWEWHXHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[1-(2-fluorophenyl)piperidin-4-yl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[1-(2-fluorophenyl)piperidin-4-yl]acetamide
• 别名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[1-(2-fluorophenyl)-4-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.180405
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8063538
• LogD (pH = 7.4): 3.1041598
• Log P: 3.2246459
• 摩尔折射率: 103.5319 cm^3
• 极化性: 38.961754 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.45
• LOG S: -4.87
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5