2-(dimethylamino)-2-(3-methylphenyl)-N-[(1r,4r)-4-hydroxycyclohexyl]acetamide

• ChemBase编号: 588961
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: C(=O)(C(c1cc(ccc1)C)N(C)C)N[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)C(c1cccc(c1)C)N(C)C
• InChI: InChI=1S/C17H26N2O2/c1-12-5-4-6-13(11-12)16(19(2)3)17(21)18-14-7-9-15(20)10-8-14/h4-6,11,14-16,20H,7-10H2,1-3H3,(H,18,21)/t14-,15-,16?
• InChIKey: AVMLHQIHXMBNKW-MRJYIUEKSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-methylphenyl)-N-[(1r,4r)-4-hydroxycyclohexyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-methylphenyl)-N-[(1r,4r)-4-hydroxycyclohexyl]acetamide
• 别名: 2-(dimethylamino)-N-(trans-4-hydroxycyclohexyl)-2-(3-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.093492
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.09107205
• LogD (pH = 7.4): 1.6658894
• Log P: 1.947289
• 摩尔折射率: 84.8744 cm^3
• 极化性: 33.129456 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.81
• LOG S: -2.86
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4