2-(4-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}piperazin-1-yl)pyrimidine

• ChemBase编号: 864667
• 分子式: C20H28N6
• 平均质量: 352.47652
• 单一同位素质量: 352.23754493
• SMILES: c1(N2CCN(CC3(c4ncc(cc4)C)CCNCC3)CC2)ncccn1
• Canonical SMILES: Cc1ccc(nc1)C1(CCNCC1)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C20H28N6/c1-17-3-4-18(24-15-17)20(5-9-21-10-6-20)16-25-11-13-26(14-12-25)19-22-7-2-8-23-19/h2-4,7-8,15,21H,5-6,9-14,16H2,1H3
• InChIKey: KNHSQFGBGOWZGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}piperazin-1-yl)pyrimidine
• IUPAC传统名: 2-(4-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}piperazin-1-yl)pyrimidine
• 别名: 2-(4-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}piperazin-1-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.606484
• LogD (pH = 7.4): -1.117235
• Log P: 1.9814479
• 摩尔折射率: 105.1268 cm^3
• 极化性: 40.075 Å^3
• 极化表面积: 57.18 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: 0.6
• LOG S: -1.28
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 4