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

• ChemBase编号: 611636
• 分子式: C18H27N7
• 平均质量: 341.45388
• 单一同位素质量: 341.2327939
• SMILES: n1(c(nnc1C1CCN(c2ncccn2)CC1)CN1CCCCC1)C
• Canonical SMILES: Cn1c(nnc1CN1CCCCC1)C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H27N7/c1-23-16(14-24-10-3-2-4-11-24)21-22-17(23)15-6-12-25(13-7-15)18-19-8-5-9-20-18/h5,8-9,15H,2-4,6-7,10-14H2,1H3
• InChIKey: LLMKSCBWRAYMRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.23238914
• LogD (pH = 7.4): 1.1050075
• Log P: 1.2390159
• 摩尔折射率: 101.4132 cm^3
• 极化性: 37.218082 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.23
• LOG S: -2.59
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 4