2-[4-(4-cyclopentylpyrimidin-2-yl)-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 857289
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c1(N2CC(N(Cc3nc(ccc3)C)CC2)CCO)nc(C2CCCC2)ccn1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)c1nccc(n1)C1CCCC1
• InChI: InChI=1S/C22H31N5O/c1-17-5-4-8-19(24-17)15-26-12-13-27(16-20(26)10-14-28)22-23-11-9-21(25-22)18-6-2-3-7-18/h4-5,8-9,11,18,20,28H,2-3,6-7,10,12-16H2,1H3
• InChIKey: WSHYKWKKJDWNPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-cyclopentylpyrimidin-2-yl)-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(4-cyclopentylpyrimidin-2-yl)-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl]ethanol
• 别名: 2-{4-(4-cyclopentyl-2-pyrimidinyl)-1-[(6-methyl-2-pyridinyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.9217205
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6286825
• LogD (pH = 7.4): 2.5860083
• Log P: 2.6332562
• 摩尔折射率: 111.6926 cm^3
• 极化性: 42.844482 Å^3
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.91
• LOG S: -2.16
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 6