3-methyl-1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-3-phenylpiperidine

• ChemBase编号: 603803
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CC(c2ccccc2)(CCC1)C
• Canonical SMILES: Cc1nc2n(c1C(=O)N1CCCC(C1)(C)c1ccccc1)cccn2
• InChI: InChI=1S/C20H22N4O/c1-15-17(24-13-7-11-21-19(24)22-15)18(25)23-12-6-10-20(2,14-23)16-8-4-3-5-9-16/h3-5,7-9,11,13H,6,10,12,14H2,1-2H3
• InChIKey: NQWATKYJILNYEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-3-phenylpiperidine
• IUPAC传统名: 3-methyl-1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-3-phenylpiperidine
• 别名: 2-methyl-3-[(3-methyl-3-phenylpiperidin-1-yl)carbonyl]imidazo[1,2-a]pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8837267
• LogD (pH = 7.4): 1.8838015
• Log P: 1.8838024
• 摩尔折射率: 99.2371 cm^3
• 极化性: 36.925137 Å^3
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.88
• LOG S: -5.15
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 2