2-hydroxy-5-{[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]methyl}benzoic acid

• ChemBase编号: 626811
• 分子式: C23H23NO4
• 平均质量: 377.43302
• 单一同位素质量: 377.16270822
• SMILES: c1(C(=O)O)c(ccc(c1)CN1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)Cc1ccc(c(c1)C(=O)O)O
• InChI: InChI=1S/C23H23NO4/c25-21-8-5-15(11-20(21)23(27)28)13-24-10-9-19(22(26)14-24)18-7-6-16-3-1-2-4-17(16)12-18/h1-8,11-12,19,22,25-26H,9-10,13-14H2,(H,27,28)/t19-,22+/m0/s1
• InChIKey: TUQQNLDTCRVTBU-SIKLNZKXSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-5-{[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]methyl}benzoic acid
• IUPAC传统名: 2-hydroxy-5-{[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]methyl}benzoic acid
• 别名: 2-hydroxy-5-{[(3S*,4S*)-3-hydroxy-4-(2-naphthyl)piperidin-1-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 2.2817779
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.4513419
• LogD (pH = 7.4): 1.4210429
• Log P: 1.4511503
• 摩尔折射率: 108.3581 cm^3
• 极化性: 42.743595 Å^3
• 极化表面积: 81.0 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: 3
• Log P: 2.42
• LOG S: -3.44
• 极化表面积: 81.0 Å^2
• 可自由旋转的化学键: 4