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

• ChemBase编号: 428729
• 分子式: C19H28N6
• 平均质量: 340.46582
• 单一同位素质量: 340.23754493
• SMILES: n1(c(nnc1C1CCN(c2ccncc2)CC1)CN1CCCCC1)C
• Canonical SMILES: Cn1c(nnc1CN1CCCCC1)C1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C19H28N6/c1-23-18(15-24-11-3-2-4-12-24)21-22-19(23)16-7-13-25(14-8-16)17-5-9-20-10-6-17/h5-6,9-10,16H,2-4,7-8,11-15H2,1H3
• InChIKey: GIIIPVVCHKCTSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.186139
• LogD (pH = 7.4): 0.2912582
• Log P: 1.2660679
• 摩尔折射率: 102.646 cm^3
• 极化性: 38.100254 Å^3
• 极化表面积: 50.08 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: 4
• 质子供体: 0
• Log P: 1.94
• LOG S: -2.33
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4