2-[1-(propan-2-yl)-4-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperazin-2-yl]ethan-1-ol

• ChemBase编号: 457886
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1(C(CN(CC1)Cc1ccc(Oc2ncccn2)cc1)CCO)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C(C)C)Cc1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C20H28N4O2/c1-16(2)24-12-11-23(15-18(24)8-13-25)14-17-4-6-19(7-5-17)26-20-21-9-3-10-22-20/h3-7,9-10,16,18,25H,8,11-15H2,1-2H3
• InChIKey: GKJNVSMVTWGGQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(propan-2-yl)-4-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-(1-isopropyl-4-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperazin-2-yl)ethanol
• 别名: 2-{1-isopropyl-4-[4-(2-pyrimidinyloxy)benzyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.88526666
• LogD (pH = 7.4): 0.78082496
• Log P: 2.2203329
• 摩尔折射率: 103.4972 cm^3
• 极化性: 40.230167 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.57
• LOG S: -1.16
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 6