N-{[1-(6-cyclopropylpyrimidin-4-yl)piperidin-4-yl]methyl}acetamide

• ChemBase编号: 455886
• 分子式: C15H22N4O
• 平均质量: 274.36138
• 单一同位素质量: 274.17936134
• SMILES: c1(cc(C2CC2)ncn1)N1CCC(CNC(=O)C)CC1
• Canonical SMILES: CC(=O)NCC1CCN(CC1)c1ncnc(c1)C1CC1
• InChI: InChI=1S/C15H22N4O/c1-11(20)16-9-12-4-6-19(7-5-12)15-8-14(13-2-3-13)17-10-18-15/h8,10,12-13H,2-7,9H2,1H3,(H,16,20)
• InChIKey: FCJHMEPYHSXMFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.279423
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8328918
• LogD (pH = 7.4): 1.1480093
• Log P: 1.1540284
• 摩尔折射率: 79.0987 cm^3
• 极化性: 29.609125 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: 0.66
• LOG S: -1.76
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4