(3S,4R)-1-(5-chloro-2-hydroxybenzoyl)-4-(3-methylthiophen-2-yl)piperidin-3-ol

• ChemBase编号: 655456
• 分子式: C17H18ClNO3S
• 平均质量: 351.84772
• 单一同位素质量: 351.06959212
• SMILES: C(=O)(c1c(ccc(c1)Cl)O)N1C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)c1cc(Cl)ccc1O
• InChI: InChI=1S/C17H18ClNO3S/c1-10-5-7-23-16(10)12-4-6-19(9-15(12)21)17(22)13-8-11(18)2-3-14(13)20/h2-3,5,7-8,12,15,20-21H,4,6,9H2,1H3/t12-,15-/m1/s1
• InChIKey: GBOXDDAEYGJSSW-IUODEOHRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(5-chloro-2-hydroxybenzoyl)-4-(3-methylthiophen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4R)-1-(5-chloro-2-hydroxybenzoyl)-4-(3-methylthiophen-2-yl)piperidin-3-ol
• 别名: (3S*,4R*)-1-(5-chloro-2-hydroxybenzoyl)-4-(3-methyl-2-thienyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 7.6454673
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.919187
• LogD (pH = 7.4): 3.728682
• Log P: 3.9222596
• 摩尔折射率: 91.7719 cm^3
• 极化性: 34.79344 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.1
• LOG S: -3.84
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 2