4-(hydroxymethyl)-1-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidin-4-ol

• ChemBase编号: 793469
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: n1c(nnn1C)c1ccc(C(=O)N2CCC(CC2)(O)CO)cc1
• Canonical SMILES: OCC1(O)CCN(CC1)C(=O)c1ccc(cc1)c1nnn(n1)C
• InChI: InChI=1S/C15H19N5O3/c1-19-17-13(16-18-19)11-2-4-12(5-3-11)14(22)20-8-6-15(23,10-21)7-9-20/h2-5,21,23H,6-10H2,1H3
• InChIKey: KUMGSUULRZPBOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.806444
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.10838847
• LogD (pH = 7.4): -0.10838851
• Log P: -0.10838834
• 摩尔折射率: 107.4142 cm^3
• 极化性: 31.871819 Å^3
• 极化表面积: 104.37 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: 6
• 质子供体: 2
• Log P: -1.01
• LOG S: -1.96
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 3