1-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}-3-(4-phenoxybenzoyl)piperidine

• ChemBase编号: 644801
• 分子式: C27H25N3O3
• 平均质量: 439.5057
• 单一同位素质量: 439.18959168
• SMILES: c1(nc2n(c1)c(ccc2)C)C(=O)N1CC(C(=O)c2ccc(Oc3ccccc3)cc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)Oc1ccccc1)C1CCCN(C1)C(=O)c1cn2c(n1)cccc2C
• InChI: InChI=1S/C27H25N3O3/c1-19-7-5-11-25-28-24(18-30(19)25)27(32)29-16-6-8-21(17-29)26(31)20-12-14-23(15-13-20)33-22-9-3-2-4-10-22/h2-5,7,9-15,18,21H,6,8,16-17H2,1H3
• InChIKey: UQLSSGDFDAGRHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}-3-(4-phenoxybenzoyl)piperidine
• IUPAC传统名: 1-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}-3-(4-phenoxybenzoyl)piperidine
• 别名: {1-[(5-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-3-piperidinyl}(4-phenoxyphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.497288
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.121506
• LogD (pH = 7.4): 4.126435
• Log P: 4.1264977
• 摩尔折射率: 127.8717 cm^3
• 极化性: 48.18408 Å^3
• 极化表面积: 63.91 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: 5
• 质子供体: 0
• Log P: 4.96
• LOG S: -5.89
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5