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

• ChemBase编号: 455123
• 分子式: C16H24N2O2
• 平均质量: 276.37396
• 单一同位素质量: 276.18377802
• SMILES: C(=O)(N1CCC(CC1)O)C(c1c(C)cccc1)N(C)C
• Canonical SMILES: OC1CCN(CC1)C(=O)C(c1ccccc1C)N(C)C
• InChI: InChI=1S/C16H24N2O2/c1-12-6-4-5-7-14(12)15(17(2)3)16(20)18-10-8-13(19)9-11-18/h4-7,13,15,19H,8-11H2,1-3H3
• InChIKey: HCBSOMLRELSVBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-1-(4-hydroxypiperidin-1-yl)-2-(2-methylphenyl)ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-1-(4-hydroxypiperidin-1-yl)-2-(2-methylphenyl)ethanone
• 别名: 1-[(dimethylamino)(2-methylphenyl)acetyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.177586
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.866959
• LogD (pH = 7.4): 0.74953705
• Log P: 1.0764726
• 摩尔折射率: 80.8117 cm^3
• 极化性: 31.287014 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.71
• LOG S: -2.68
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3