N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]-N-(propan-2-yl)acetamide

• ChemBase编号: 327770
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: C(C(=O)N(Cc1n(ccn1)C)C(C)C)C1N(Cc2cnccc2)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(C(C)C)Cc1nccn1C)Cc1cccnc1
• InChI: InChI=1S/C20H28N6O2/c1-15(2)26(14-18-22-7-9-24(18)3)19(27)11-17-20(28)23-8-10-25(17)13-16-5-4-6-21-12-16/h4-7,9,12,15,17H,8,10-11,13-14H2,1-3H3,(H,23,28)
• InChIKey: CGJNFASFOCXWAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]-N-(propan-2-yl)acetamide
• IUPAC传统名: N-isopropyl-N-[(1-methylimidazol-2-yl)methyl]-2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide
• 别名: N-isopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-[3-oxo-1-(3-pyridinylmethyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.93731
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4096605
• LogD (pH = 7.4): -0.36648896
• Log P: -0.3362476
• 摩尔折射率: 106.3817 cm^3
• 极化性: 41.07854 Å^3
• 极化表面积: 83.36 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: 6
• 质子供体: 1
• Log P: 0.19
• LOG S: -0.8
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 6