N-cyclohexyl-2-(dimethylamino)-2-(2-fluorophenyl)-N-(2-hydroxyethyl)acetamide

• ChemBase编号: 858494
• 分子式: C18H27FN2O2
• 平均质量: 322.4175832
• 单一同位素质量: 322.20565633
• SMILES: C(=O)(C(c1c(F)cccc1)N(C)C)N(C1CCCCC1)CCO
• Canonical SMILES: OCCN(C(=O)C(c1ccccc1F)N(C)C)C1CCCCC1
• InChI: InChI=1S/C18H27FN2O2/c1-20(2)17(15-10-6-7-11-16(15)19)18(23)21(12-13-22)14-8-4-3-5-9-14/h6-7,10-11,14,17,22H,3-5,8-9,12-13H2,1-2H3
• InChIKey: GOOLEHVPSGXYBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-(dimethylamino)-2-(2-fluorophenyl)-N-(2-hydroxyethyl)acetamide
• IUPAC传统名: N-cyclohexyl-2-(dimethylamino)-2-(2-fluorophenyl)-N-(2-hydroxyethyl)acetamide
• 别名: N-cyclohexyl-2-(dimethylamino)-2-(2-fluorophenyl)-N-(2-hydroxyethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.57357
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6249082
• LogD (pH = 7.4): 2.4629078
• Log P: 2.4968622
• 摩尔折射率: 89.5691 cm^3
• 极化性: 34.706703 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 3.09
• LOG S: -4.19
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6