3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(2-methylpropyl)piperidine

• ChemBase编号: 511335
• 分子式: C18H33N5
• 平均质量: 319.48812
• 单一同位素质量: 319.27359608
• SMILES: n1(c(nnc1CN1CCCCC1)C1CN(CC(C)C)CCC1)C
• Canonical SMILES: CC(CN1CCCC(C1)c1nnc(n1C)CN1CCCCC1)C
• InChI: InChI=1S/C18H33N5/c1-15(2)12-23-11-7-8-16(13-23)18-20-19-17(21(18)3)14-22-9-5-4-6-10-22/h15-16H,4-14H2,1-3H3
• InChIKey: DDMXUSPGUDMFOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.762585
• LogD (pH = 7.4): -0.027649172
• Log P: 1.9928308
• 摩尔折射率: 97.8946 cm^3
• 极化性: 37.16555 Å^3
• 极化表面积: 37.19 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: 0
• Log P: 2.94
• LOG S: -3.03
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5