4-(hydroxymethyl)-1-{1-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]propan-2-yl}piperidin-4-ol

• ChemBase编号: 465942
• 分子式: C16H23N5O2S
• 平均质量: 349.45112
• 单一同位素质量: 349.157246
• SMILES: n1(c(nnn1)SCC(N1CCC(CC1)(O)CO)C)c1ccccc1
• Canonical SMILES: OCC1(O)CCN(CC1)C(CSc1nnnn1c1ccccc1)C
• InChI: InChI=1S/C16H23N5O2S/c1-13(20-9-7-16(23,12-22)8-10-20)11-24-15-17-18-19-21(15)14-5-3-2-4-6-14/h2-6,13,22-23H,7-12H2,1H3
• InChIKey: UDDGGSUSJHTGEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-{1-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]propan-2-yl}piperidin-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-{1-[(1-phenyl-1,2,3,4-tetrazol-5-yl)sulfanyl]propan-2-yl}piperidin-4-ol
• 别名: 4-(hydroxymethyl)-1-{1-methyl-2-[(1-phenyl-1H-tetrazol-5-yl)thio]ethyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.807694
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2975763
• LogD (pH = 7.4): 0.44835222
• Log P: 1.0503978
• 摩尔折射率: 97.7724 cm^3
• 极化性: 37.35175 Å^3
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.74
• LOG S: -2.23
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 6