2-cyclohexyl-5-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)pyrimidine

• ChemBase编号: 409829
• 分子式: C21H31N5
• 平均质量: 353.50434
• 单一同位素质量: 353.25794602
• SMILES: N1(Cc2cnc(nc2)C2CCCCC2)C(CCn2nccc2)CCCC1
• Canonical SMILES: C1CCC(CC1)c1ncc(cn1)CN1CCCCC1CCn1cccn1
• InChI: InChI=1S/C21H31N5/c1-2-7-19(8-3-1)21-22-15-18(16-23-21)17-25-12-5-4-9-20(25)10-14-26-13-6-11-24-26/h6,11,13,15-16,19-20H,1-5,7-10,12,14,17H2
• InChIKey: JBACTYXAXAHOOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-5-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)pyrimidine
• IUPAC传统名: 2-cyclohexyl-5-({2-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)pyrimidine
• 别名: 2-cyclohexyl-5-({2-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}methyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.72018486
• LogD (pH = 7.4): 2.509298
• Log P: 3.5291512
• 摩尔折射率: 116.7616 cm^3
• 极化性: 40.63593 Å^3
• 极化表面积: 46.84 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: 4
• 质子供体: 0
• Log P: 2.75
• LOG S: -3.12
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6