N-cyclopropyl-3-[1-(4-ethyl-5-methylpyrimidin-2-yl)piperidin-4-yl]propanamide

• ChemBase编号: 626875
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: c1(ncc(c(n1)CC)C)N1CCC(CC1)CCC(=O)NC1CC1
• Canonical SMILES: CCc1nc(ncc1C)N1CCC(CC1)CCC(=O)NC1CC1
• InChI: InChI=1S/C18H28N4O/c1-3-16-13(2)12-19-18(21-16)22-10-8-14(9-11-22)4-7-17(23)20-15-5-6-15/h12,14-15H,3-11H2,1-2H3,(H,20,23)
• InChIKey: RNFCNXICASQCLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-[1-(4-ethyl-5-methylpyrimidin-2-yl)piperidin-4-yl]propanamide
• IUPAC传统名: N-cyclopropyl-3-[1-(4-ethyl-5-methylpyrimidin-2-yl)piperidin-4-yl]propanamide
• 别名: N-cyclopropyl-3-[1-(4-ethyl-5-methylpyrimidin-2-yl)piperidin-4-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.281725
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.761653
• LogD (pH = 7.4): 2.7703593
• Log P: 2.7704716
• 摩尔折射率: 92.8446 cm^3
• 极化性: 35.055847 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 2.58
• LOG S: -5.01
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6