2-(dimethylamino)-2-(4-fluorophenyl)-N-{[4-(hydroxymethyl)phenyl]methyl}acetamide

• ChemBase编号: 753479
• 分子式: C18H21FN2O2
• 平均质量: 316.3699432
• 单一同位素质量: 316.15870614
• SMILES: C(=O)(C(c1ccc(cc1)F)N(C)C)NCc1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)CNC(=O)C(c1ccc(cc1)F)N(C)C
• InChI: InChI=1S/C18H21FN2O2/c1-21(2)17(15-7-9-16(19)10-8-15)18(23)20-11-13-3-5-14(12-22)6-4-13/h3-10,17,22H,11-12H2,1-2H3,(H,20,23)
• InChIKey: QQEGUSBYNHQATC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-{[4-(hydroxymethyl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-{[4-(hydroxymethyl)phenyl]methyl}acetamide
• 别名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-[4-(hydroxymethyl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.411399
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.59826523
• LogD (pH = 7.4): 1.9715536
• Log P: 2.121141
• 摩尔折射率: 88.7944 cm^3
• 极化性: 33.964417 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.89
• LOG S: -3.12
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6