5-propyl-4-{4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 641298
• 分子式: C22H32N6
• 平均质量: 380.52968
• 单一同位素质量: 380.26884505
• SMILES: c1(N2CCC(N3CCN(Cc4ncccc4)CC3)CC2)ncncc1CCC
• Canonical SMILES: CCCc1cncnc1N1CCC(CC1)N1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C22H32N6/c1-2-5-19-16-23-18-25-22(19)28-10-7-21(8-11-28)27-14-12-26(13-15-27)17-20-6-3-4-9-24-20/h3-4,6,9,16,18,21H,2,5,7-8,10-15,17H2,1H3
• InChIKey: YPUPVOGJFXJVST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-propyl-4-{4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 5-propyl-4-{4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]piperidin-1-yl}pyrimidine
• 别名: 5-propyl-4-{4-[4-(pyridin-2-ylmethyl)piperazin-1-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): -0.20729615
• LogD (pH = 7.4): 1.6908699
• Log P: 2.616994
• 摩尔折射率: 115.1423 cm^3
• 极化性: 43.83521 Å^3
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.24
• LOG S: -0.72
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 6