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

• ChemBase编号: 591560
• 分子式: C16H23NO3
• 平均质量: 277.35872
• 单一同位素质量: 277.1677936
• SMILES: C1([C@](CCN(C1)Cc1c(C(=O)O)cccc1)(O)C)(C)C
• Canonical SMILES: OC(=O)c1ccccc1CN1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C16H23NO3/c1-15(2)11-17(9-8-16(15,3)20)10-12-6-4-5-7-13(12)14(18)19/h4-7,20H,8-11H2,1-3H3,(H,18,19)/t16-/m0/s1
• InChIKey: MQCUEAWGMWCYEZ-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]methyl}benzoic acid
• IUPAC传统名: 2-{[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]methyl}benzoic acid
• 别名: 2-{[(4S)-4-hydroxy-3,3,4-trimethyl-1-piperidinyl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.1717591
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5889511
• LogD (pH = 7.4): -0.5942648
• Log P: -0.5879912
• 摩尔折射率: 78.9787 cm^3
• 极化性: 30.63791 Å^3
• 极化表面积: 60.77 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: 2
• Log P: 2.16
• LOG S: -3.07
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 3