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

• ChemBase编号: 481300
• 分子式: C18H26N4
• 平均质量: 298.42584
• 单一同位素质量: 298.21574685
• SMILES: n1nc([nH]c1C)CCCN1CC(c2cc(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)C1CCCN(C1)CCCc1nnc([nH]1)C
• InChI: InChI=1S/C18H26N4/c1-14-6-3-7-16(12-14)17-8-4-10-22(13-17)11-5-9-18-19-15(2)20-21-18/h3,6-7,12,17H,4-5,8-11,13H2,1-2H3,(H,19,20,21)
• InChIKey: FOEMUJFQYCGYNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 34.770515 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.535086
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.96477
• LogD (pH = 7.4): 0.33009592
• Log P: 2.4201903
• 摩尔折射率: 92.7436 cm^3

Provided by Chembridge

• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.6