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

• ChemBase编号: 554479
• 分子式: C19H29N5
• 平均质量: 327.46706
• 单一同位素质量: 327.24229595
• SMILES: n1nn(c(n1)C)CCCN1CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: Cc1ccccc1CCC1CCCN(C1)CCCn1nnnc1C
• InChI: InChI=1S/C19H29N5/c1-16-7-3-4-9-19(16)11-10-18-8-5-12-23(15-18)13-6-14-24-17(2)20-21-22-24/h3-4,7,9,18H,5-6,8,10-15H2,1-2H3
• InChIKey: GLKKZHQNJWLZJR-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]-3-[2-(2-methylphenyl)ethyl]piperidine
• IUPAC传统名: 1-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propyl]-3-[2-(2-methylphenyl)ethyl]piperidine
• 别名: 3-[2-(2-methylphenyl)ethyl]-1-[3-(5-methyl-1H-tetrazol-1-yl)propyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.12426845
• LogD (pH = 7.4): 0.9823761
• Log P: 3.3060822
• 摩尔折射率: 111.8116 cm^3
• 极化性: 37.572346 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: 3.7
• LOG S: -3.74
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7