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

• ChemBase编号: 763126
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: N1(C(=O)c2ccc(n3nnnc3)cc2)C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)c1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C18H19N5O2S/c1-12-7-9-26-17(12)15-6-8-22(10-16(15)24)18(25)13-2-4-14(5-3-13)23-11-19-20-21-23/h2-5,7,9,11,15-16,24H,6,8,10H2,1H3/t15-,16-/m1/s1
• InChIKey: WZRNJJPEDRIFCU-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.361694
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0092044
• LogD (pH = 7.4): 2.0092046
• Log P: 2.0092046
• 摩尔折射率: 101.9211 cm^3
• 极化性: 37.627403 Å^3
• 极化表面积: 84.14 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: 1
• Log P: 1.71
• LOG S: -3.35
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3