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

• ChemBase编号: 731605
• 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(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)CC(=O)N[C@@H]1CCNC[C@H]1O
• InChI: InChI=1S/C15H22N2O4/c1-20-13-5-3-4-10(15(13)21-2)8-14(19)17-11-6-7-16-9-12(11)18/h3-5,11-12,16,18H,6-9H2,1-2H3,(H,17,19)/t11-,12-/m1/s1
• InChIKey: KBPRHFJUSCKSQO-VXGBXAGGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.177591
• 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: 30.901531 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: -0.62
• LOG S: -2.13
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 5