2-({4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}methyl)benzoic acid

• ChemBase编号: 574524
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C2CCN(Cc3c(C(=O)O)cccc3)CC2)C[C@H](O[C@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C19H28N2O3/c1-14-11-21(12-15(2)24-14)17-7-9-20(10-8-17)13-16-5-3-4-6-18(16)19(22)23/h3-6,14-15,17H,7-13H2,1-2H3,(H,22,23)/t14-,15+
• InChIKey: QBDGYQQCGFGCAB-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}methyl)benzoic acid
• IUPAC传统名: 2-({4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}methyl)benzoic acid
• 别名: 2-({4-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.1800761
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7639536
• LogD (pH = 7.4): -0.6028422
• Log P: -0.5547876
• 摩尔折射率: 95.2201 cm^3
• 极化性: 37.03326 Å^3
• 极化表面积: 53.01 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: 5
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.63
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4