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

• ChemBase编号: 439522
• 分子式: C25H30N4O2
• 平均质量: 418.5313
• 单一同位素质量: 418.23687622
• SMILES: N1(C(CN(Cc2ccc(Oc3ncccn3)cc2)CC1)CCO)Cc1ccc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)C)Cc1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C25H30N4O2/c1-20-3-5-22(6-4-20)18-29-15-14-28(19-23(29)11-16-30)17-21-7-9-24(10-8-21)31-25-26-12-2-13-27-25/h2-10,12-13,23,30H,11,14-19H2,1H3
• InChIKey: MEZUOHRSBTYQEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8966334
• LogD (pH = 7.4): 2.6627524
• Log P: 3.6848443
• 摩尔折射率: 123.9836 cm^3
• 极化性: 47.915737 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.92
• LOG S: -1.49
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 8