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

• ChemBase编号: 687707
• 分子式: C19H23NO3S
• 平均质量: 345.45582
• 单一同位素质量: 345.1398646
• SMILES: c1([C@H]2[C@@H](CN(Cc3cc(C(=O)OC)ccc3)CC2)O)c(ccs1)C
• Canonical SMILES: COC(=O)c1cccc(c1)CN1CC[C@H]([C@@H](C1)O)c1sccc1C
• InChI: InChI=1S/C19H23NO3S/c1-13-7-9-24-18(13)16-6-8-20(12-17(16)21)11-14-4-3-5-15(10-14)19(22)23-2/h3-5,7,9-10,16-17,21H,6,8,11-12H2,1-2H3/t16-,17-/m1/s1
• InChIKey: SBCUUARLQMXAOR-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.351867
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1623865
• LogD (pH = 7.4): 2.9252505
• Log P: 3.6186616
• 摩尔折射率: 96.6824 cm^3
• 极化性: 37.134563 Å^3
• 极化表面积: 49.77 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: 4
• 质子供体: 1
• Log P: 3.54
• LOG S: -3.73
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5