3-{[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methyl}piperidin-3-ol

• ChemBase编号: 610301
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: n1c(N2CCN(CC3(O)CNCCC3)CC2)nccc1OC
• Canonical SMILES: COc1ccnc(n1)N1CCN(CC1)CC1(O)CCCNC1
• InChI: InChI=1S/C15H25N5O2/c1-22-13-3-6-17-14(18-13)20-9-7-19(8-10-20)12-15(21)4-2-5-16-11-15/h3,6,16,21H,2,4-5,7-12H2,1H3
• InChIKey: UNCYDJTYAWUCTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methyl}piperidin-3-ol
• IUPAC传统名: 3-{[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methyl}piperidin-3-ol
• 别名: 3-{[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methyl}piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.050341
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.6318204
• LogD (pH = 7.4): -1.9447919
• Log P: 0.455299
• 摩尔折射率: 86.0412 cm^3
• 极化性: 32.844223 Å^3
• 极化表面积: 73.75 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: 6
• 质子供体: 2
• Log P: 1.46
• LOG S: -1.68
• 极化表面积: 73.75 Å^2
• 可自由旋转的化学键: 4