2-{1-cyclopentyl-4-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 498590
• 分子式: C16H30N6O
• 平均质量: 322.449
• 单一同位素质量: 322.24810961
• SMILES: n1nn(c(n1)C)CCCN1CC(N(CC1)C1CCCC1)CCO
• Canonical SMILES: OCCC1CN(CCCn2nnnc2C)CCN1C1CCCC1
• InChI: InChI=1S/C16H30N6O/c1-14-17-18-19-22(14)9-4-8-20-10-11-21(15-5-2-3-6-15)16(13-20)7-12-23/h15-16,23H,2-13H2,1H3
• InChIKey: LGRUGNYJKDOLHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-cyclopentyl-4-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-cyclopentyl-4-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propyl]piperazin-2-yl}ethanol
• 别名: 2-{1-cyclopentyl-4-[3-(5-methyl-1H-tetrazol-1-yl)propyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.1604564
• LogD (pH = 7.4): -1.7650218
• Log P: 0.18582694
• 摩尔折射率: 104.151 cm^3
• 极化性: 35.081486 Å^3
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.18
• LOG S: -1.7
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 7