1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidine

• ChemBase编号: 438792
• 分子式: C16H27N7
• 平均质量: 317.43248
• 单一同位素质量: 317.2327939
• SMILES: n1nn(c(n1)C)CCCN1C(CCc2n(ccn2)C)CCCC1
• Canonical SMILES: Cn1ccnc1CCC1CCCCN1CCCn1nnnc1C
• InChI: InChI=1S/C16H27N7/c1-14-18-19-20-23(14)12-5-11-22-10-4-3-6-15(22)7-8-16-17-9-13-21(16)2/h9,13,15H,3-8,10-12H2,1-2H3
• InChIKey: VFPWVLFCDMRRJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidine
• IUPAC传统名: 1-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propyl]-2-[2-(1-methylimidazol-2-yl)ethyl]piperidine
• 别名: 2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-1-[3-(5-methyl-1H-tetrazol-1-yl)propyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.2596629
• LogD (pH = 7.4): -1.199879
• Log P: 0.89303344
• 摩尔折射率: 103.9175 cm^3
• 极化性: 34.38746 Å^3
• 极化表面积: 64.66 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: 5
• 质子供体: 0
• Log P: 0.67
• LOG S: -1.08
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 7