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

• ChemBase编号: 700934
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: n1(c(nnn1)N1CCC(CC1)(O)CO)C(c1ccccc1)C
• Canonical SMILES: OCC1(O)CCN(CC1)c1nnnn1C(c1ccccc1)C
• InChI: InChI=1S/C15H21N5O2/c1-12(13-5-3-2-4-6-13)20-14(16-17-18-20)19-9-7-15(22,11-21)8-10-19/h2-6,12,21-22H,7-11H2,1H3
• InChIKey: QUCXBQJLXJLZJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.806463
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.83777964
• LogD (pH = 7.4): 0.8377798
• Log P: 0.83778
• 摩尔折射率: 96.3741 cm^3
• 极化性: 31.312778 Å^3
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.17
• LOG S: -2.58
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 4