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

• ChemBase编号: 512616
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1(ncc(CN2CC(OCc3cnccc3)CCC2)cn1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)c1ncc(cn1)CN1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C22H30N4O/c1-2-7-20(8-3-1)22-24-13-19(14-25-22)15-26-11-5-9-21(16-26)27-17-18-6-4-10-23-12-18/h4,6,10,12-14,20-21H,1-3,5,7-9,11,15-17H2
• InChIKey: NTRABERHXTZCII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2444686
• LogD (pH = 7.4): 2.918797
• Log P: 3.2714102
• 摩尔折射率: 107.802 cm^3
• 极化性: 41.85448 Å^3
• 极化表面积: 51.14 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: 5
• 质子供体: 0
• Log P: 2.27
• LOG S: -1.5
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 6