1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase编号: 499775
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: N1(C(=O)CCn2nnnc2)C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: CC1CN(CCN1C(=O)CCn1cnnn1)c1ccccc1C
• InChI: InChI=1S/C16H22N6O/c1-13-5-3-4-6-15(13)20-9-10-22(14(2)11-20)16(23)7-8-21-12-17-18-19-21/h3-6,12,14H,7-11H2,1-2H3
• InChIKey: SGHFGKIVAHFGRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3678628
• LogD (pH = 7.4): 1.3762455
• Log P: 1.3763535
• 摩尔折射率: 101.9428 cm^3
• 极化性: 33.12116 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.38
• LOG S: -2.67
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4