N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase编号: 502355
• 分子式: C22H29FN2O2
• 平均质量: 372.4762632
• 单一同位素质量: 372.2213064
• SMILES: C(=O)(NCC(c1ccc(cc1)F)N(C)C)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: CN(C(c1ccc(cc1)F)CNC(=O)c1cccc(c1)CCC(O)(C)C)C
• InChI: InChI=1S/C22H29FN2O2/c1-22(2,27)13-12-16-6-5-7-18(14-16)21(26)24-15-20(25(3)4)17-8-10-19(23)11-9-17/h5-11,14,20,27H,12-13,15H2,1-4H3,(H,24,26)
• InChIKey: OZNQHHXRYHFOPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-(3-hydroxy-3-methylbutyl)benzamide
• 别名: N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-(3-hydroxy-3-methylbutyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.870985
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2640308
• LogD (pH = 7.4): 3.0177674
• Log P: 3.6561806
• 摩尔折射率: 107.7803 cm^3
• 极化性: 41.041233 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 3.16
• LOG S: -4.61
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 8