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

• ChemBase编号: 335673
• 分子式: C24H34N4O2
• 平均质量: 410.55236
• 单一同位素质量: 410.26817635
• SMILES: N1(C(CN(Cc2ccc(Oc3ncccn3)cc2)CC1)CCO)CC1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1CC1CCCCC1)Cc1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C24H34N4O2/c29-16-11-22-19-27(14-15-28(22)18-20-5-2-1-3-6-20)17-21-7-9-23(10-8-21)30-24-25-12-4-13-26-24/h4,7-10,12-13,20,22,29H,1-3,5-6,11,14-19H2
• InChIKey: JQBJJRDBJXBCJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.19788846
• LogD (pH = 7.4): 1.5458789
• Log P: 3.561233
• 摩尔折射率: 120.0748 cm^3
• 极化性: 46.87165 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: 4.29
• LOG S: -1.16
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 8