3-(4-hydroxyphenyl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]propanamide

• ChemBase编号: 612015
• 分子式: C14H20N2O3
• 平均质量: 264.3202
• 单一同位素质量: 264.14739251
• SMILES: N(C(=O)CCc1ccc(cc1)O)[C@H]1[C@H](O)CNCC1
• Canonical SMILES: O=C(N[C@@H]1CCNC[C@H]1O)CCc1ccc(cc1)O
• InChI: InChI=1S/C14H20N2O3/c17-11-4-1-10(2-5-11)3-6-14(19)16-12-7-8-15-9-13(12)18/h1-2,4-5,12-13,15,17-18H,3,6-9H2,(H,16,19)/t12-,13-/m1/s1
• InChIKey: IOBDNCHYIWVPPX-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.760395
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -3.03104
• LogD (pH = 7.4): -1.8477783
• Log P: -0.5235806
• 摩尔折射率: 71.9199 cm^3
• 极化性: 28.297047 Å^3
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: -0.56
• LOG S: -1.38
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 4