2-(dimethylamino)-1-(4-ethoxypiperidin-1-yl)-2-(3-methylphenyl)ethan-1-one

• ChemBase编号: 765569
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: C(=O)(N1CCC(CC1)OCC)C(c1cc(ccc1)C)N(C)C
• Canonical SMILES: CCOC1CCN(CC1)C(=O)C(c1cccc(c1)C)N(C)C
• InChI: InChI=1S/C18H28N2O2/c1-5-22-16-9-11-20(12-10-16)18(21)17(19(3)4)15-8-6-7-14(2)13-15/h6-8,13,16-17H,5,9-12H2,1-4H3
• InChIKey: WQMCJPAPSQHSMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-1-(4-ethoxypiperidin-1-yl)-2-(3-methylphenyl)ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-1-(4-ethoxypiperidin-1-yl)-2-(3-methylphenyl)ethanone
• 别名: 2-(4-ethoxy-1-piperidinyl)-N,N-dimethyl-1-(3-methylphenyl)-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.18396139
• LogD (pH = 7.4): 1.7766784
• Log P: 2.0764072
• 摩尔折射率: 90.3115 cm^3
• 极化性: 35.04609 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 2.95
• LOG S: -3.94
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5