N-{1-[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]piperidin-4-yl}acetamide

• ChemBase编号: 553159
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: c1(nc(nc(c1)C1CCNCC1)C)N1CCC(NC(=O)C)CC1
• Canonical SMILES: CC(=O)NC1CCN(CC1)c1cc(nc(n1)C)C1CCNCC1
• InChI: InChI=1S/C17H27N5O/c1-12-19-16(14-3-7-18-8-4-14)11-17(20-12)22-9-5-15(6-10-22)21-13(2)23/h11,14-15,18H,3-10H2,1-2H3,(H,21,23)
• InChIKey: DGYTUCUGUWZMSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]piperidin-4-yl}acetamide
• IUPAC传统名: N-{1-[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]piperidin-4-yl}acetamide
• 别名: N-[1-(2-methyl-6-piperidin-4-ylpyrimidin-4-yl)piperidin-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.338475
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7298641
• LogD (pH = 7.4): -1.785545
• Log P: 0.71211267
• 摩尔折射率: 91.9375 cm^3
• 极化性: 34.73956 Å^3
• 极化表面积: 70.15 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: 4
• 质子供体: 2
• Log P: -0.31
• LOG S: -2.56
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 3