N-(1-butyl-1H-1,2,3,4-tetrazol-5-yl)-3-(2-methylphenyl)piperidine-1-carboxamide

• ChemBase编号: 793119
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1(n(nnn1)CCCC)NC(=O)N1CC(c2c(C)cccc2)CCC1
• Canonical SMILES: CCCCn1nnnc1NC(=O)N1CCCC(C1)c1ccccc1C
• InChI: InChI=1S/C18H26N6O/c1-3-4-12-24-17(20-21-22-24)19-18(25)23-11-7-9-15(13-23)16-10-6-5-8-14(16)2/h5-6,8,10,15H,3-4,7,9,11-13H2,1-2H3,(H,19,20,22,25)
• InChIKey: RTGLNFMGPYRSSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-butyl-1H-1,2,3,4-tetrazol-5-yl)-3-(2-methylphenyl)piperidine-1-carboxamide
• IUPAC传统名: N-(1-butyl-1,2,3,4-tetrazol-5-yl)-3-(2-methylphenyl)piperidine-1-carboxamide
• 别名: N-(1-butyl-1H-tetrazol-5-yl)-3-(2-methylphenyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 8.753922
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.574712
• LogD (pH = 7.4): 3.5570874
• Log P: 3.574942
• 摩尔折射率: 111.9644 cm^3
• 极化性: 36.705776 Å^3
• 极化表面积: 75.94 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: 4
• 质子供体: 1
• Log P: 3.96
• LOG S: -5.08
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5