1-(2-methoxyphenyl)-2,2-dimethyl-4-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}piperazine

• ChemBase编号: 653671
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n12c(nnn1)ccc(C(=O)N1CC(N(c3c(OC)cccc3)CC1)(C)C)c2
• Canonical SMILES: COc1ccccc1N1CCN(CC1(C)C)C(=O)c1ccc2n(c1)nnn2
• InChI: InChI=1S/C19H22N6O2/c1-19(2)13-23(10-11-24(19)15-6-4-5-7-16(15)27-3)18(26)14-8-9-17-20-21-22-25(17)12-14/h4-9,12H,10-11,13H2,1-3H3
• InChIKey: HJJCFXXDAPJTEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-2,2-dimethyl-4-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}piperazine
• IUPAC传统名: 1-(2-methoxyphenyl)-2,2-dimethyl-4-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}piperazine
• 别名: 6-{[4-(2-methoxyphenyl)-3,3-dimethyl-1-piperazinyl]carbonyl}tetrazolo[1,5-a]pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3784077
• LogD (pH = 7.4): 2.3786423
• Log P: 2.3786452
• 摩尔折射率: 115.0914 cm^3
• 极化性: 37.9663 Å^3
• 极化表面积: 75.86 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: 5
• 质子供体: 0
• Log P: 0.78
• LOG S: -2.54
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 3