3-(1-methyl-1H-1,2,3,4-tetrazol-5-yl)-5-[2-(piperidin-2-yl)ethyl]phenol

• ChemBase编号: 744411
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1(n(nnn1)C)c1cc(cc(c1)CCC1NCCCC1)O
• Canonical SMILES: Oc1cc(CCC2CCCCN2)cc(c1)c1nnnn1C
• InChI: InChI=1S/C15H21N5O/c1-20-15(17-18-19-20)12-8-11(9-14(21)10-12)5-6-13-4-2-3-7-16-13/h8-10,13,16,21H,2-7H2,1H3
• InChIKey: HMAJALFUPRBBDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.406021
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.94825274
• LogD (pH = 7.4): -0.32735083
• Log P: 1.3507779
• 摩尔折射率: 105.0333 cm^3
• 极化性: 31.638647 Å^3
• 极化表面积: 75.86 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: 2.28
• LOG S: -1.66
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 4