2-(dimethylamino)-2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-N-(3-hydroxypropyl)acetamide

• ChemBase编号: 662517
• 分子式: C20H24F2N2O2
• 平均质量: 362.4135664
• 单一同位素质量: 362.18058446
• SMILES: C(=O)(N(Cc1ccc(F)cc1)CCCO)C(c1ccc(cc1)F)N(C)C
• Canonical SMILES: OCCCN(C(=O)C(c1ccc(cc1)F)N(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H24F2N2O2/c1-23(2)19(16-6-10-18(22)11-7-16)20(26)24(12-3-13-25)14-15-4-8-17(21)9-5-15/h4-11,19,25H,3,12-14H2,1-2H3
• InChIKey: OSFHJZJTJNFEDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-N-(3-hydroxypropyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-N-(3-hydroxypropyl)acetamide
• 别名: 2-(dimethylamino)-N-(4-fluorobenzyl)-2-(4-fluorophenyl)-N-(3-hydroxypropyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.932504
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0579121
• LogD (pH = 7.4): 2.4613173
• Log P: 2.6247263
• 摩尔折射率: 98.2493 cm^3
• 极化性: 37.334953 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.4
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 8