1-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase编号: 849954
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: n1nn(c(n1)C)CCC(=O)N1CC(N(CC1)c1ccc(cc1)OC)(C)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1(C)C)C(=O)CCn1nnnc1C
• InChI: InChI=1S/C18H26N6O2/c1-14-19-20-21-24(14)10-9-17(25)22-11-12-23(18(2,3)13-22)15-5-7-16(26-4)8-6-15/h5-8H,9-13H2,1-4H3
• InChIKey: OAKRKWJDUXZKHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-3-(5-methyl-1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: 1-(4-methoxyphenyl)-2,2-dimethyl-4-[3-(5-methyl-1H-tetrazol-1-yl)propanoyl]piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0950907
• LogD (pH = 7.4): 1.1087255
• Log P: 1.1089022
• 摩尔折射率: 112.4437 cm^3
• 极化性: 37.48843 Å^3
• 极化表面积: 76.38 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: 0
• Log P: 1.0
• LOG S: -2.67
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5