2-cyclohexyl-5-{[2-(1,3-thiazol-2-yl)piperidin-1-yl]methyl}pyrimidine

• ChemBase编号: 457861
• 分子式: C19H26N4S
• 平均质量: 342.50154
• 单一同位素质量: 342.18781785
• SMILES: N1(C(c2nccs2)CCCC1)Cc1cnc(nc1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)c1ncc(cn1)CN1CCCCC1c1nccs1
• InChI: InChI=1S/C19H26N4S/c1-2-6-16(7-3-1)18-21-12-15(13-22-18)14-23-10-5-4-8-17(23)19-20-9-11-24-19/h9,11-13,16-17H,1-8,10,14H2
• InChIKey: OZTRHDIUXJVNAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-5-{[2-(1,3-thiazol-2-yl)piperidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-cyclohexyl-5-{[2-(1,3-thiazol-2-yl)piperidin-1-yl]methyl}pyrimidine
• 别名: 2-cyclohexyl-5-{[2-(1,3-thiazol-2-yl)piperidin-1-yl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9808695
• LogD (pH = 7.4): 3.8699188
• Log P: 3.909045
• 摩尔折射率: 98.1269 cm^3
• 极化性: 37.992214 Å^3
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.09
• LOG S: -3.33
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 4