2-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-5-(1H-1,2,3,4-tetrazol-1-yl)phenol

• ChemBase编号: 426676
• 分子式: C17H19N7O2
• 平均质量: 353.37846
• 单一同位素质量: 353.16002288
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)C)CC2)c(cc(n2nnnc2)cc1)O
• Canonical SMILES: Oc1cc(ccc1C(=O)N1CCC(CC1)c1nccn1C)n1cnnn1
• InChI: InChI=1S/C17H19N7O2/c1-22-9-6-18-16(22)12-4-7-23(8-5-12)17(26)14-3-2-13(10-15(14)25)24-11-19-20-21-24/h2-3,6,9-12,25H,4-5,7-8H2,1H3
• InChIKey: OBZWQEQWQIHUAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-5-(1H-1,2,3,4-tetrazol-1-yl)phenol
• IUPAC传统名: 2-[4-(1-methylimidazol-2-yl)piperidine-1-carbonyl]-5-(1,2,3,4-tetrazol-1-yl)phenol
• 别名: 2-{[4-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-5-(1H-tetrazol-1-yl)phenol

理论计算性质

JChem

• Acid pKa: 8.009728
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.45582038
• LogD (pH = 7.4): 1.024013
• Log P: 1.0350683
• 摩尔折射率: 97.934 cm^3
• 极化性: 35.790974 Å^3
• 极化表面积: 101.96 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: 1
• Log P: -0.55
• LOG S: -2.04
• 极化表面积: 101.96 Å^2
• 可自由旋转的化学键: 3