2-(dimethylamino)-2-(3-fluorophenyl)-N-[(1-hydroxycyclohexyl)methyl]acetamide

• ChemBase编号: 482617
• 分子式: C17H25FN2O2
• 平均质量: 308.3910032
• 单一同位素质量: 308.19000627
• SMILES: c1(C(C(=O)NCC2(O)CCCCC2)N(C)C)cc(F)ccc1
• Canonical SMILES: CN(C(c1cccc(c1)F)C(=O)NCC1(O)CCCCC1)C
• InChI: InChI=1S/C17H25FN2O2/c1-20(2)15(13-7-6-8-14(18)11-13)16(21)19-12-17(22)9-4-3-5-10-17/h6-8,11,15,22H,3-5,9-10,12H2,1-2H3,(H,19,21)
• InChIKey: KUCNRBMJZYEGFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[(1-hydroxycyclohexyl)methyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[(1-hydroxycyclohexyl)methyl]acetamide
• 别名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[(1-hydroxycyclohexyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.2382965
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.77834773
• LogD (pH = 7.4): 2.0763812
• Log P: 2.1969547
• 摩尔折射率: 84.562 cm^3
• 极化性: 32.86947 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 2.88
• LOG S: -3.91
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5