1-{imidazo[1,2-a]pyrimidine-2-carbonyl}-3-(4-methylphenoxymethyl)piperidine

• ChemBase编号: 657624
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(nc2n(c1)cccn2)C(=O)N1CC(COc2ccc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1cn2c(n1)nccc2
• InChI: InChI=1S/C20H22N4O2/c1-15-5-7-17(8-6-15)26-14-16-4-2-10-23(12-16)19(25)18-13-24-11-3-9-21-20(24)22-18/h3,5-9,11,13,16H,2,4,10,12,14H2,1H3
• InChIKey: FAZLFNASZDUOMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{imidazo[1,2-a]pyrimidine-2-carbonyl}-3-(4-methylphenoxymethyl)piperidine
• IUPAC传统名: 1-{imidazo[1,2-a]pyrimidine-2-carbonyl}-3-(4-methylphenoxymethyl)piperidine
• 别名: 2-({3-[(4-methylphenoxy)methyl]-1-piperidinyl}carbonyl)imidazo[1,2-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1589158
• LogD (pH = 7.4): 2.1589277
• Log P: 2.1589277
• 摩尔折射率: 101.034 cm^3
• 极化性: 37.607937 Å^3
• 极化表面积: 59.73 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: 4
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.49
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4