2-(dimethylamino)-1-(4-methoxypiperidin-1-yl)-2-(2-methylphenyl)ethan-1-one

• ChemBase编号: 735689
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: C(=O)(N1CCC(CC1)OC)C(c1c(C)cccc1)N(C)C
• Canonical SMILES: COC1CCN(CC1)C(=O)C(c1ccccc1C)N(C)C
• InChI: InChI=1S/C17H26N2O2/c1-13-7-5-6-8-15(13)16(18(2)3)17(20)19-11-9-14(21-4)10-12-19/h5-8,14,16H,9-12H2,1-4H3
• InChIKey: PHQUNEIIFMADHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.2238325
• LogD (pH = 7.4): 1.3926636
• Log P: 1.7195991
• 摩尔折射率: 85.5629 cm^3
• 极化性: 33.203064 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 2.42
• LOG S: -3.38
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4