2-{[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]methyl}benzoic acid

• ChemBase编号: 665356
• 分子式: C19H27NO4
• 平均质量: 333.42198
• 单一同位素质量: 333.19400835
• SMILES: [C@]1([C@@H](CN(Cc2c(C(=O)O)cccc2)CC1)C)(C1CCOCC1)O
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C19H27NO4/c1-14-12-20(13-15-4-2-3-5-17(15)18(21)22)9-8-19(14,23)16-6-10-24-11-7-16/h2-5,14,16,23H,6-13H2,1H3,(H,21,22)/t14-,19+/m1/s1
• InChIKey: WNXKQQDXBAQDCH-KUHUBIRLSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]methyl}benzoic acid
• IUPAC传统名: 2-{[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]methyl}benzoic acid
• 别名: 2-{[(3R*,4R*)-4-hydroxy-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-1-piperidinyl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.2258198
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0167183
• LogD (pH = 7.4): -1.0206945
• Log P: -1.0155747
• 摩尔折射率: 93.1807 cm^3
• 极化性: 36.133434 Å^3
• 极化表面积: 70.0 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: 2
• Log P: 1.52
• LOG S: -2.93
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 4