2-(2,4-dimethoxyphenyl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]acetamide

• ChemBase编号: 600075
• 分子式: C15H22N2O4
• 平均质量: 294.34618
• 单一同位素质量: 294.15795719
• SMILES: C(=O)(N[C@H]1[C@H](O)CNCC1)Cc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1CC(=O)N[C@@H]1CCNC[C@H]1O
• InChI: InChI=1S/C15H22N2O4/c1-20-11-4-3-10(14(8-11)21-2)7-15(19)17-12-5-6-16-9-13(12)18/h3-4,8,12-13,16,18H,5-7,9H2,1-2H3,(H,17,19)/t12-,13-/m1/s1
• InChIKey: HNBYPFVARDCSPH-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dimethoxyphenyl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]acetamide
• IUPAC传统名: 2-(2,4-dimethoxyphenyl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]acetamide
• 别名: 2-(2,4-dimethoxyphenyl)-N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.176221
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.4914048
• LogD (pH = 7.4): -2.3219543
• Log P: -0.33415148
• 摩尔折射率: 78.2644 cm^3
• 极化性: 30.900034 Å^3
• 极化表面积: 79.82 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: 5
• 质子供体: 3
• Log P: -0.64
• LOG S: -2.11
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 5