2-ethoxy-6-{[4-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperazin-1-yl]methyl}phenol

• ChemBase编号: 629320
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(n(nnn1)c1ccccc1)N1CCN(Cc2c(c(OCC)ccc2)O)CC1
• Canonical SMILES: CCOc1cccc(c1O)CN1CCN(CC1)c1nnnn1c1ccccc1
• InChI: InChI=1S/C20H24N6O2/c1-2-28-18-10-6-7-16(19(18)27)15-24-11-13-25(14-12-24)20-21-22-23-26(20)17-8-4-3-5-9-17/h3-10,27H,2,11-15H2,1H3
• InChIKey: PQCAXIGNZNIYOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-6-{[4-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperazin-1-yl]methyl}phenol
• IUPAC传统名: 2-ethoxy-6-{[4-(1-phenyl-1,2,3,4-tetrazol-5-yl)piperazin-1-yl]methyl}phenol
• 别名: 2-ethoxy-6-{[4-(1-phenyl-1H-tetrazol-5-yl)piperazin-1-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.211776
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.088499
• LogD (pH = 7.4): 2.7809107
• Log P: 3.0547779
• 摩尔折射率: 110.7502 cm^3
• 极化性: 41.35167 Å^3
• 极化表面积: 79.54 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: 1
• Log P: 2.41
• LOG S: -3.03
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 6