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

• ChemBase编号: 763027
• 分子式: C18H27N5
• 平均质量: 313.44048
• 单一同位素质量: 313.22664589
• SMILES: n1nn(c(n1)C)CCCN1C(CCc2ccccc2)CCCC1
• Canonical SMILES: Cc1nnnn1CCCN1CCCCC1CCc1ccccc1
• InChI: InChI=1S/C18H27N5/c1-16-19-20-21-23(16)15-7-14-22-13-6-5-10-18(22)12-11-17-8-3-2-4-9-17/h2-4,8-9,18H,5-7,10-15H2,1H3
• InChIKey: WSUMRZMPYXIXPS-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-phenylethyl)piperidine
• IUPAC传统名: 1-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propyl]-2-(2-phenylethyl)piperidine
• 别名: 1-[3-(5-methyl-1H-tetrazol-1-yl)propyl]-2-(2-phenylethyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5106925
• LogD (pH = 7.4): 0.5825034
• Log P: 2.922217
• 摩尔折射率: 106.6406 cm^3
• 极化性: 35.80714 Å^3
• 极化表面积: 46.84 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: 4
• 质子供体: 0
• Log P: 3.28
• LOG S: -3.28
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7