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

• ChemBase编号: 696229
• 分子式: C21H25F2N3O
• 平均质量: 373.4395064
• 单一同位素质量: 373.19656888
• SMILES: C(=O)(NC1CCN(c2ccc(cc2)F)CC1)C(c1ccc(cc1)F)N(C)C
• Canonical SMILES: Fc1ccc(cc1)N1CCC(CC1)NC(=O)C(c1ccc(cc1)F)N(C)C
• InChI: InChI=1S/C21H25F2N3O/c1-25(2)20(15-3-5-16(22)6-4-15)21(27)24-18-11-13-26(14-12-18)19-9-7-17(23)8-10-19/h3-10,18,20H,11-14H2,1-2H3,(H,24,27)
• InChIKey: QUWRQWUZTPMDHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.167605
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6359707
• LogD (pH = 7.4): 3.0741508
• Log P: 3.2246459
• 摩尔折射率: 103.5319 cm^3
• 极化性: 38.9605 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: 3.17
• LOG S: -4.63
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5