3-{1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-4-yl}propanamide

• ChemBase编号: 406063
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: n1c(nccc1CN1CCC(CCC(=O)N)CC1)CC
• Canonical SMILES: CCc1nccc(n1)CN1CCC(CC1)CCC(=O)N
• InChI: InChI=1S/C15H24N4O/c1-2-15-17-8-5-13(18-15)11-19-9-6-12(7-10-19)3-4-14(16)20/h5,8,12H,2-4,6-7,9-11H2,1H3,(H2,16,20)
• InChIKey: VMBPJWDZTNJVHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-4-yl}propanamide
• IUPAC传统名: 3-{1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-4-yl}propanamide
• 别名: 3-{1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-4-yl}propanamide

理论计算性质

JChem

• Acid pKa: 16.234364
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8568884
• LogD (pH = 7.4): 0.7983254
• Log P: 1.1726202
• 摩尔折射率: 79.3743 cm^3
• 极化性: 30.721434 Å^3
• 极化表面积: 72.11 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: 4
• 质子供体: 1
• Log P: -0.48
• LOG S: -2.12
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 6