2-(1-ethylpiperidin-4-yl)-1-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 328113
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(C(=O)CC2CCN(CC2)CC)CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: CCN1CCC(CC1)CC(=O)N1CCC(CC1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C19H30N4O2/c1-3-22-8-4-15(5-9-22)12-19(25)23-10-6-16(7-11-23)17-13-18(24)21-14(2)20-17/h13,15-16H,3-12H2,1-2H3,(H,20,21,24)
• InChIKey: URDHMKXVCHQNFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethylpiperidin-4-yl)-1-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(1-ethylpiperidin-4-yl)-1-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]ethanone
• 别名: 6-{1-[(1-ethyl-4-piperidinyl)acetyl]-4-piperidinyl}-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.013047
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4869015
• LogD (pH = 7.4): 0.15040845
• Log P: 1.8051153
• 摩尔折射率: 99.2801 cm^3
• 极化性: 37.97199 Å^3
• 极化表面积: 69.56 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: 5
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.25
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4