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

• ChemBase编号: 777770
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: N1(C(=O)CN(C(=O)CCn2nnnc2)C(C1)C)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)N1CC(C)N(CC1=O)C(=O)CCn1cnnn1
• InChI: InChI=1S/C16H20N6O2/c1-12-4-3-5-14(8-12)22-9-13(2)21(10-16(22)24)15(23)6-7-20-11-17-18-19-20/h3-5,8,11,13H,6-7,9-10H2,1-2H3
• InChIKey: VDEFZOBOZCLDNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-(3-methylphenyl)-4-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]piperazin-2-one
• IUPAC传统名: 5-methyl-1-(3-methylphenyl)-4-[3-(1,2,3,4-tetrazol-1-yl)propanoyl]piperazin-2-one
• 别名: 5-methyl-1-(3-methylphenyl)-4-[3-(1H-tetrazol-1-yl)propanoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.290939
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.24293987
• LogD (pH = 7.4): 0.24294001
• Log P: 0.24294001
• 摩尔折射率: 100.903 cm^3
• 极化性: 33.212482 Å^3
• 极化表面积: 84.22 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: 5
• 质子供体: 0
• Log P: 0.91
• LOG S: -2.37
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 4