2-(dimethylamino)-1-[4-(2-hydroxyethyl)piperidin-1-yl]-2-(2-methylphenyl)ethan-1-one

• ChemBase编号: 473383
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: C(=O)(N1CCC(CC1)CCO)C(c1c(C)cccc1)N(C)C
• Canonical SMILES: OCCC1CCN(CC1)C(=O)C(c1ccccc1C)N(C)C
• InChI: InChI=1S/C18H28N2O2/c1-14-6-4-5-7-16(14)17(19(2)3)18(22)20-11-8-15(9-12-20)10-13-21/h4-7,15,17,21H,8-13H2,1-3H3
• InChIKey: KYZQJRNQXVHVHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-1-[4-(2-hydroxyethyl)piperidin-1-yl]-2-(2-methylphenyl)ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-1-[4-(2-hydroxyethyl)piperidin-1-yl]-2-(2-methylphenyl)ethanone
• 别名: 2-{1-[(dimethylamino)(2-methylphenyl)acetyl]-4-piperidinyl}ethanol

理论计算性质

JChem

• Acid pKa: 17.086569
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.0397442
• LogD (pH = 7.4): 1.5767523
• Log P: 1.9036883
• 摩尔折射率: 90.3077 cm^3
• 极化性: 34.97291 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 2.25
• LOG S: -3.34
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5