1-(1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-4-phenylpiperidin-4-yl)ethan-1-one

• ChemBase编号: 557738
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CCC(CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: Cc1nc2n(c1C(=O)N1CCC(CC1)(C(=O)C)c1ccccc1)cccn2
• InChI: InChI=1S/C21H22N4O2/c1-15-18(25-12-6-11-22-20(25)23-15)19(27)24-13-9-21(10-14-24,16(2)26)17-7-4-3-5-8-17/h3-8,11-12H,9-10,13-14H2,1-2H3
• InChIKey: SAUCSKNKZZVYNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-4-phenylpiperidin-4-yl)ethan-1-one
• IUPAC传统名: 1-(1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-4-phenylpiperidin-4-yl)ethanone
• 别名: 1-{1-[(2-methylimidazo[1,2-a]pyrimidin-3-yl)carbonyl]-4-phenyl-4-piperidinyl}ethanone

理论计算性质

JChem

• Acid pKa: 18.935661
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2491373
• LogD (pH = 7.4): 1.2492121
• Log P: 1.2492131
• 摩尔折射率: 104.6594 cm^3
• 极化性: 38.843105 Å^3
• 极化表面积: 67.57 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: 0
• Log P: 1.7
• LOG S: -3.29
• 极化表面积: 67.57 Å^2
• 可自由旋转的化学键: 3