3-(4-chlorobenzoyl)-1-{8-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidine

• ChemBase编号: 359359
• 分子式: C21H20ClN3O2
• 平均质量: 381.8554
• 单一同位素质量: 381.12440458
• SMILES: c1(nc2n(c1)cccc2C)C(=O)N1CC(C(=O)c2ccc(cc2)Cl)CCC1
• Canonical SMILES: Clc1ccc(cc1)C(=O)C1CCCN(C1)C(=O)c1nc2n(c1)cccc2C
• InChI: InChI=1S/C21H20ClN3O2/c1-14-4-2-10-24-13-18(23-20(14)24)21(27)25-11-3-5-16(12-25)19(26)15-6-8-17(22)9-7-15/h2,4,6-10,13,16H,3,5,11-12H2,1H3
• InChIKey: GPGRWSOQDKAPFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorobenzoyl)-1-{8-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidine
• IUPAC传统名: 3-(4-chlorobenzoyl)-1-{8-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidine
• 别名: (4-chlorophenyl){1-[(8-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.346277
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.536099
• LogD (pH = 7.4): 3.5440135
• Log P: 3.5441153
• 摩尔折射率: 106.3272 cm^3
• 极化性: 39.738216 Å^3
• 极化表面积: 54.68 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: 3.65
• LOG S: -5.25
• 极化表面积: 54.68 Å^2
• 可自由旋转的化学键: 3