(3S,4R)-4-(3-methylthiophen-2-yl)-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidin-3-ol

• ChemBase编号: 839750
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: N1(C(=O)c2c(c3nnn[nH]3)cccc2)C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)c1ccccc1c1nnn[nH]1
• InChI: InChI=1S/C18H19N5O2S/c1-11-7-9-26-16(11)14-6-8-23(10-15(14)24)18(25)13-5-3-2-4-12(13)17-19-21-22-20-17/h2-5,7,9,14-15,24H,6,8,10H2,1H3,(H,19,20,21,22)/t14-,15-/m1/s1
• InChIKey: QGLCCBJSVFGKPG-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(3-methylthiophen-2-yl)-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidin-3-ol
• IUPAC传统名: (3S,4R)-4-(3-methylthiophen-2-yl)-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidin-3-ol
• 别名: (3S*,4R*)-4-(3-methyl-2-thienyl)-1-[2-(1H-tetrazol-5-yl)benzoyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 4.133244
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0628957
• LogD (pH = 7.4): 0.649868
• Log P: 2.2523403
• 摩尔折射率: 112.3484 cm^3
• 极化性: 37.637867 Å^3
• 极化表面积: 95.0 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: 5
• 质子供体: 2
• Log P: 1.25
• LOG S: -2.96
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 3