2,5-dichloro-N-{2-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}benzamide

• ChemBase编号: 826880
• 分子式: C17H18Cl2N4O2
• 平均质量: 381.25642
• 单一同位素质量: 380.0806812
• SMILES: c1(C(=O)NCC(=O)N2CC(c3ncc[nH]3)CCC2)c(ccc(c1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)NCC(=O)N1CCCC(C1)c1ncc[nH]1)Cl
• InChI: InChI=1S/C17H18Cl2N4O2/c18-12-3-4-14(19)13(8-12)17(25)22-9-15(24)23-7-1-2-11(10-23)16-20-5-6-21-16/h3-6,8,11H,1-2,7,9-10H2,(H,20,21)(H,22,25)
• InChIKey: CWYKVWJGOBACAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dichloro-N-{2-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}benzamide
• IUPAC传统名: 2,5-dichloro-N-{2-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}benzamide
• 别名: 2,5-dichloro-N-{2-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.686859
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0482275
• LogD (pH = 7.4): 1.7615215
• Log P: 1.8042487
• 摩尔折射率: 96.3806 cm^3
• 极化性: 36.790836 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 1.41
• LOG S: -3.18
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4