N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-methoxy-6-methylbenzamide

• ChemBase编号: 623515
• 分子式: C14H20N2O3
• 平均质量: 264.3202
• 单一同位素质量: 264.14739251
• SMILES: C(=O)(c1c(OC)cccc1C)N[C@H]1[C@H](O)CNCC1
• Canonical SMILES: COc1cccc(c1C(=O)N[C@@H]1CCNC[C@H]1O)C
• InChI: InChI=1S/C14H20N2O3/c1-9-4-3-5-12(19-2)13(9)14(18)16-10-6-7-15-8-11(10)17/h3-5,10-11,15,17H,6-8H2,1-2H3,(H,16,18)/t10-,11-/m1/s1
• InChIKey: IRNZGSHBBMFNEH-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-methoxy-6-methylbenzamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-methoxy-6-methylbenzamide
• 别名: N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]-2-methoxy-6-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.062712
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.8004754
• LogD (pH = 7.4): -1.6310145
• Log P: 0.35677582
• 摩尔折射率: 72.791 cm^3
• 极化性: 28.08192 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.24
• LOG S: -2.64
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 3