2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-1-{2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 507535
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: n1(c(nnn1)N)CC(=O)N1C(CCc2ccc(cc2)O)CCCC1
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1C(=O)Cn1nnnc1N
• InChI: InChI=1S/C16H22N6O2/c17-16-18-19-20-22(16)11-15(24)21-10-2-1-3-13(21)7-4-12-5-8-14(23)9-6-12/h5-6,8-9,13,23H,1-4,7,10-11H2,(H2,17,18,20)
• InChIKey: HULONMMVIOIBAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-1-{2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(5-amino-1,2,3,4-tetrazol-1-yl)-1-{2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}ethanone
• 别名: 4-(2-{1-[(5-amino-1H-tetrazol-1-yl)acetyl]piperidin-2-yl}ethyl)phenol

理论计算性质

JChem

• Acid pKa: 9.505603
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3906562
• LogD (pH = 7.4): 1.387327
• Log P: 1.3906995
• 摩尔折射率: 103.1702 cm^3
• 极化性: 33.820538 Å^3
• 极化表面积: 110.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.54
• LOG S: -2.34
• 极化表面积: 110.16 Å^2
• 可自由旋转的化学键: 5