1-[1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]azepane

• ChemBase编号: 575530
• 分子式: C18H30N4
• 平均质量: 302.4576
• 单一同位素质量: 302.24704698
• SMILES: c1(nc(ncc1CC)C)N1CCC(N2CCCCCC2)CC1
• Canonical SMILES: CCc1cnc(nc1N1CCC(CC1)N1CCCCCC1)C
• InChI: InChI=1S/C18H30N4/c1-3-16-14-19-15(2)20-18(16)22-12-8-17(9-13-22)21-10-6-4-5-7-11-21/h14,17H,3-13H2,1-2H3
• InChIKey: HSCDSIHVERIOPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]azepane
• IUPAC传统名: 1-[1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]azepane
• 别名: 1-[1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]azepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6287469
• LogD (pH = 7.4): 0.8648174
• Log P: 3.5532632
• 摩尔折射率: 93.9251 cm^3
• 极化性: 35.37798 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.45
• LOG S: -3.34
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3