1-[2-(4-chlorophenyl)ethyl]-N-(2-{imidazo[1,2-a]pyrimidin-2-yl}ethyl)-6-oxopiperidine-3-carboxamide

• ChemBase编号: 557515
• 分子式: C22H24ClN5O2
• 平均质量: 425.91126
• 单一同位素质量: 425.16185271
• SMILES: c12n(cc(n1)CCNC(=O)C1CN(C(=O)CC1)CCc1ccc(Cl)cc1)cccn2
• Canonical SMILES: Clc1ccc(cc1)CCN1CC(CCC1=O)C(=O)NCCc1nc2n(c1)cccn2
• InChI: InChI=1S/C22H24ClN5O2/c23-18-5-2-16(3-6-18)9-13-27-14-17(4-7-20(27)29)21(30)24-11-8-19-15-28-12-1-10-25-22(28)26-19/h1-3,5-6,10,12,15,17H,4,7-9,11,13-14H2,(H,24,30)
• InChIKey: LIJVYLZEWKRQKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-chlorophenyl)ethyl]-N-(2-{imidazo[1,2-a]pyrimidin-2-yl}ethyl)-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[2-(4-chlorophenyl)ethyl]-N-(2-{imidazo[1,2-a]pyrimidin-2-yl}ethyl)-6-oxopiperidine-3-carboxamide
• 别名: 1-[2-(4-chlorophenyl)ethyl]-N-(2-imidazo[1,2-a]pyrimidin-2-ylethyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.100988
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3759644
• LogD (pH = 7.4): 1.3781784
• Log P: 1.3782067
• 摩尔折射率: 116.2542 cm^3
• 极化性: 43.992123 Å^3
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.67
• LOG S: -4.78
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 7