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

• ChemBase编号: 512255
• 分子式: C18H21NO3S
• 平均质量: 331.42924
• 单一同位素质量: 331.12421454
• SMILES: c1([C@H]2[C@@H](CN(Cc3c(C(=O)O)cccc3)CC2)O)c(ccs1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C18H21NO3S/c1-12-7-9-23-17(12)15-6-8-19(11-16(15)20)10-13-4-2-3-5-14(13)18(21)22/h2-5,7,9,15-16,20H,6,8,10-11H2,1H3,(H,21,22)/t15-,16-/m1/s1
• InChIKey: MWCSNVZFXZKGQU-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.24712
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.54230666
• LogD (pH = 7.4): 0.5286419
• Log P: 0.5432379
• 摩尔折射率: 91.9133 cm^3
• 极化性: 35.04589 Å^3
• 极化表面积: 60.77 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: 4
• 质子供体: 2
• Log P: 0.74
• LOG S: -2.25
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4