N-{[1-(5,6-dimethylpyrimidin-4-yl)piperidin-4-yl]methyl}acetamide

• ChemBase编号: 503574
• 分子式: C14H22N4O
• 平均质量: 262.35068
• 单一同位素质量: 262.17936134
• SMILES: c1(c(c(ncn1)C)C)N1CCC(CNC(=O)C)CC1
• Canonical SMILES: CC(=O)NCC1CCN(CC1)c1ncnc(c1C)C
• InChI: InChI=1S/C14H22N4O/c1-10-11(2)16-9-17-14(10)18-6-4-13(5-7-18)8-15-12(3)19/h9,13H,4-8H2,1-3H3,(H,15,19)
• InChIKey: SDPFMXYLAGBVFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(5,6-dimethylpyrimidin-4-yl)piperidin-4-yl]methyl}acetamide
• IUPAC传统名: N-{[1-(5,6-dimethylpyrimidin-4-yl)piperidin-4-yl]methyl}acetamide
• 别名: N-{[1-(5,6-dimethyl-4-pyrimidinyl)-4-piperidinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.606444
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.41207168
• LogD (pH = 7.4): 0.87666523
• Log P: 0.8876535
• 摩尔折射率: 76.7407 cm^3
• 极化性: 28.420553 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 0.52
• LOG S: -1.56
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3