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

• ChemBase编号: 747814
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: n1nn(cn1)CCCC(=O)N1CC(=O)N(Cc2cc(cc(c2)C)C)CC1
• Canonical SMILES: Cc1cc(cc(c1)C)CN1CCN(CC1=O)C(=O)CCCn1cnnn1
• InChI: InChI=1S/C18H24N6O2/c1-14-8-15(2)10-16(9-14)11-22-6-7-23(12-18(22)26)17(25)4-3-5-24-13-19-20-21-24/h8-10,13H,3-7,11-12H2,1-2H3
• InChIKey: PZFKLUSSZWOOLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.416962
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6949621
• LogD (pH = 7.4): 0.69496226
• Log P: 0.69496226
• 摩尔折射率: 111.1154 cm^3
• 极化性: 36.813175 Å^3
• 极化表面积: 84.22 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: 5
• 质子供体: 0
• Log P: 1.06
• LOG S: -2.7
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 6