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

• ChemBase编号: 607469
• 分子式: C20H30N6
• 平均质量: 354.4924
• 单一同位素质量: 354.25319499
• SMILES: c1(n(cnn1)C)C1CCN(CC2(c3ncc(cc3)C)CCNCC2)CC1
• Canonical SMILES: Cc1ccc(nc1)C1(CCNCC1)CN1CCC(CC1)c1nncn1C
• InChI: InChI=1S/C20H30N6/c1-16-3-4-18(22-13-16)20(7-9-21-10-8-20)14-26-11-5-17(6-12-26)19-24-23-15-25(19)2/h3-4,13,15,17,21H,5-12,14H2,1-2H3
• InChIKey: DHSFKKIDLIDWNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.4719443
• LogD (pH = 7.4): -3.2322977
• Log P: 1.0254538
• 摩尔折射率: 106.2725 cm^3
• 极化性: 40.181267 Å^3
• 极化表面积: 58.87 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: 1
• Log P: -0.02
• LOG S: -2.07
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 4