2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-N-methylacetamide

• ChemBase编号: 775025
• 分子式: C14H22N4O
• 平均质量: 262.35068
• 单一同位素质量: 262.17936134
• SMILES: c1(N2CCC(CC(=O)NC)CC2)ncc(cn1)CC
• Canonical SMILES: CNC(=O)CC1CCN(CC1)c1ncc(cn1)CC
• InChI: InChI=1S/C14H22N4O/c1-3-11-9-16-14(17-10-11)18-6-4-12(5-7-18)8-13(19)15-2/h9-10,12H,3-8H2,1-2H3,(H,15,19)
• InChIKey: FHPXRKQDBXOHNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-N-methylacetamide
• IUPAC传统名: 2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-N-methylacetamide
• 别名: 2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.469397
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4716642
• LogD (pH = 7.4): 1.4729841
• Log P: 1.473001
• 摩尔折射率: 76.415 cm^3
• 极化性: 28.500198 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.56
• LOG S: -2.45
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4