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

• ChemBase编号: 769233
• 分子式: C17H25NO4
• 平均质量: 307.3847
• 单一同位素质量: 307.17835829
• SMILES: C1([C@](CCN(C1)Cc1c(C(=O)O)cccc1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C17H25NO4/c1-16(2)11-18(9-8-17(16,21)12-22-3)10-13-6-4-5-7-14(13)15(19)20/h4-7,21H,8-12H2,1-3H3,(H,19,20)/t17-/m1/s1
• InChIKey: MYXCDVPNDWHBDF-QGZVFWFLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2056959
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.99227476
• LogD (pH = 7.4): -1.0013194
• Log P: -0.99133056
• 摩尔折射率: 85.2736 cm^3
• 极化性: 33.18036 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.6
• LOG S: -2.81
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 5