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

• ChemBase编号: 763708
• 分子式: C14H20N2O3
• 平均质量: 264.3202
• 单一同位素质量: 264.14739251
• SMILES: C(=O)(N[C@H]1[C@H](O)CNCC1)c1c(cc(cc1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)N[C@@H]1CCNC[C@H]1O
• InChI: InChI=1S/C14H20N2O3/c1-9-7-10(19-2)3-4-11(9)14(18)16-12-5-6-15-8-13(12)17/h3-4,7,12-13,15,17H,5-6,8H2,1-2H3,(H,16,18)/t12-,13-/m1/s1
• InChIKey: MAWDDFQJMMSJCJ-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.199284
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.8004754
• LogD (pH = 7.4): -1.6310147
• Log P: 0.35677582
• 摩尔折射率: 72.791 cm^3
• 极化性: 28.079348 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: 0.59
• LOG S: -1.63
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 3