2-(4-hydroxypiperidin-1-yl)-N-[1-(2-methoxyphenyl)ethyl]-N-methylacetamide

• ChemBase编号: 359887
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: C(=O)(N(C(c1c(OC)cccc1)C)C)CN1CCC(CC1)O
• Canonical SMILES: COc1ccccc1C(N(C(=O)CN1CCC(CC1)O)C)C
• InChI: InChI=1S/C17H26N2O3/c1-13(15-6-4-5-7-16(15)22-3)18(2)17(21)12-19-10-8-14(20)9-11-19/h4-7,13-14,20H,8-12H2,1-3H3
• InChIKey: DXSMFCQZONFYNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-hydroxypiperidin-1-yl)-N-[1-(2-methoxyphenyl)ethyl]-N-methylacetamide
• IUPAC传统名: 2-(4-hydroxypiperidin-1-yl)-N-[1-(2-methoxyphenyl)ethyl]-N-methylacetamide
• 别名: 2-(4-hydroxypiperidin-1-yl)-N-[1-(2-methoxyphenyl)ethyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.179247
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1751823
• LogD (pH = 7.4): 0.36215764
• Log P: 0.60999876
• 摩尔折射率: 86.9072 cm^3
• 极化性: 33.883354 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 0.43
• LOG S: -1.8
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5