2-methyl-6-({3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyridine

• ChemBase编号: 503918
• 分子式: C21H32N6
• 平均质量: 368.51898
• 单一同位素质量: 368.26884505
• SMILES: n1(c(nnc1CN1CCCCC1)C1CN(Cc2nc(ccc2)C)CCC1)C
• Canonical SMILES: Cc1cccc(n1)CN1CCCC(C1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C21H32N6/c1-17-8-6-10-19(22-17)15-27-13-7-9-18(14-27)21-24-23-20(25(21)2)16-26-11-4-3-5-12-26/h6,8,10,18H,3-5,7,9,11-16H2,1-2H3
• InChIKey: SROLZNYFPPZWOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-({3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 2-methyl-6-({3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyridine
• 别名: 2-methyl-6-({3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1859958
• LogD (pH = 7.4): 0.836705
• Log P: 1.4681703
• 摩尔折射率: 110.6754 cm^3
• 极化性: 42.098877 Å^3
• 极化表面积: 50.08 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: 5
• 质子供体: 0
• Log P: 1.99
• LOG S: -1.28
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5