2-cyclohexyl-5-{[4-(oxan-4-yl)piperazin-1-yl]methyl}pyrimidine

• ChemBase编号: 846979
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: N1(C2CCOCC2)CCN(Cc2cnc(nc2)C2CCCCC2)CC1
• Canonical SMILES: C1CCC(CC1)c1ncc(cn1)CN1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C20H32N4O/c1-2-4-18(5-3-1)20-21-14-17(15-22-20)16-23-8-10-24(11-9-23)19-6-12-25-13-7-19/h14-15,18-19H,1-13,16H2
• InChIKey: UALNBVHAVTZFFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-5-{[4-(oxan-4-yl)piperazin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-cyclohexyl-5-{[4-(oxan-4-yl)piperazin-1-yl]methyl}pyrimidine
• 别名: 2-cyclohexyl-5-{[4-(tetrahydro-2H-pyran-4-yl)piperazin-1-yl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8538228
• LogD (pH = 7.4): 0.89552987
• Log P: 2.20419
• 摩尔折射率: 101.6172 cm^3
• 极化性: 39.483776 Å^3
• 极化表面积: 41.49 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: 5
• 质子供体: 0
• Log P: 2.56
• LOG S: -2.89
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4