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

• ChemBase编号: 437427
• 分子式: C15H27N5
• 平均质量: 277.40838
• 单一同位素质量: 277.22664589
• SMILES: n1(c(nnc1C1CCN(CC1)C)CN1CCCCC1)C
• Canonical SMILES: CN1CCC(CC1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C15H27N5/c1-18-10-6-13(7-11-18)15-17-16-14(19(15)2)12-20-8-4-3-5-9-20/h13H,3-12H2,1-2H3
• InChIKey: STZSCNDWSZLMME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-methyl-4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-methyl-4-[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): -3.720812
• LogD (pH = 7.4): -0.65166426
• Log P: 0.59262013
• 摩尔折射率: 84.3044 cm^3
• 极化性: 31.636948 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.49
• LOG S: -1.49
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 3