2-{1-methyl-4-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 516977
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: N1(C(=O)c2ccc(Cn3nnnc3)cc2)CC(N(CC1)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C)C(=O)c1ccc(cc1)Cn1cnnn1
• InChI: InChI=1S/C16H22N6O2/c1-20-7-8-21(11-15(20)6-9-23)16(24)14-4-2-13(3-5-14)10-22-12-17-18-19-22/h2-5,12,15,23H,6-11H2,1H3
• InChIKey: KXAUBVOFPOKXQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-methyl-4-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-methyl-4-[4-(1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperazin-2-yl}ethanol
• 别名: 2-{1-methyl-4-[4-(1H-tetrazol-1-ylmethyl)benzoyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921756
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8785919
• LogD (pH = 7.4): -0.49999583
• Log P: -0.34807837
• 摩尔折射率: 103.897 cm^3
• 极化性: 33.925636 Å^3
• 极化表面积: 87.38 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: 6
• 质子供体: 1
• Log P: -1.02
• LOG S: -2.05
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 5