2-{1-cyclohexyl-4-[6-(piperidin-1-yl)pyrimidin-4-yl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 556683
• 分子式: C21H35N5O
• 平均质量: 373.5355
• 单一同位素质量: 373.28416077
• SMILES: N1(c2cc(N3CCCCC3)ncn2)CC(N(CC1)C1CCCCC1)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)c1ncnc(c1)N1CCCCC1
• InChI: InChI=1S/C21H35N5O/c27-14-9-19-16-25(12-13-26(19)18-7-3-1-4-8-18)21-15-20(22-17-23-21)24-10-5-2-6-11-24/h15,17-19,27H,1-14,16H2
• InChIKey: UBHBKKGGPHHRTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-cyclohexyl-4-[6-(piperidin-1-yl)pyrimidin-4-yl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-cyclohexyl-4-[6-(piperidin-1-yl)pyrimidin-4-yl]piperazin-2-yl}ethanol
• 别名: 2-{1-cyclohexyl-4-[6-(1-piperidinyl)-4-pyrimidinyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921724
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.41875574
• LogD (pH = 7.4): 2.0209098
• Log P: 3.3811193
• 摩尔折射率: 112.2407 cm^3
• 极化性: 42.07446 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.2
• LOG S: -3.65
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5