2-cyclohexyl-5-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}pyrimidine

• ChemBase编号: 636344
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(ncc(CN2CCC(Oc3cnccc3)CC2)cn1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)c1ncc(cn1)CN1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C21H28N4O/c1-2-5-18(6-3-1)21-23-13-17(14-24-21)16-25-11-8-19(9-12-25)26-20-7-4-10-22-15-20/h4,7,10,13-15,18-19H,1-3,5-6,8-9,11-12,16H2
• InChIKey: CZEHLVWWWMEYOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-5-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-cyclohexyl-5-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}pyrimidine
• 别名: 2-cyclohexyl-5-{[4-(pyridin-3-yloxy)piperidin-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): 0.9983367
• LogD (pH = 7.4): 2.5966516
• Log P: 2.8607903
• 摩尔折射率: 102.9189 cm^3
• 极化性: 40.00177 Å^3
• 极化表面积: 51.14 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: 5
• 质子供体: 0
• Log P: 2.67
• LOG S: -3.04
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 5