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

• ChemBase编号: 739274
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: N1(C(CN(CC1)Cc1ccc(Oc2ncccn2)cc1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C22H30N4O2/c27-15-10-20-17-25(13-14-26(20)19-4-1-2-5-19)16-18-6-8-21(9-7-18)28-22-23-11-3-12-24-22/h3,6-9,11-12,19-20,27H,1-2,4-5,10,13-17H2
• InChIKey: ZWOWGDHQOBVHRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-cyclopentyl-4-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(1-cyclopentyl-4-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperazin-2-yl)ethanol
• 别名: 2-{1-cyclopentyl-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): -0.5024593
• LogD (pH = 7.4): 0.9651498
• Log P: 2.8016517
• 摩尔折射率: 110.743 cm^3
• 极化性: 43.185173 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: 3.02
• LOG S: -1.89
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 7