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

• ChemBase编号: 838252
• 分子式: C26H24N4O3
• 平均质量: 440.49376
• 单一同位素质量: 440.18484065
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CC(C(=O)c2ccc(Oc3ccccc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1c(C)nc2n1cccn2)c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C26H24N4O3/c1-18-23(30-16-6-14-27-26(30)28-18)25(32)29-15-5-7-20(17-29)24(31)19-10-12-22(13-11-19)33-21-8-3-2-4-9-21/h2-4,6,8-14,16,20H,5,7,15,17H2,1H3
• InChIKey: CJFRADDAXLJWPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-3-(4-phenoxybenzoyl)piperidine
• IUPAC传统名: 1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-3-(4-phenoxybenzoyl)piperidine
• 别名: {1-[(2-methylimidazo[1,2-a]pyrimidin-3-yl)carbonyl]-3-piperidinyl}(4-phenoxyphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.49739
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6401272
• LogD (pH = 7.4): 2.640202
• Log P: 2.640203
• 摩尔折射率: 126.4162 cm^3
• 极化性: 47.307728 Å^3
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.62
• LOG S: -5.12
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5