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

• ChemBase编号: 660131
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: C(C1N(C(C)C)CCNC1=O)C(=O)N(Cc1n(ccn1)C)C(C)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(C(C)C)Cc1nccn1C)C(C)C
• InChI: InChI=1S/C17H29N5O2/c1-12(2)21-9-7-19-17(24)14(21)10-16(23)22(13(3)4)11-15-18-6-8-20(15)5/h6,8,12-14H,7,9-11H2,1-5H3,(H,19,24)
• InChIKey: DJSCCLIISWPCGX-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-(propan-2-yl)piperazin-2-yl]-N-(propan-2-yl)acetamide
• IUPAC传统名: N-isopropyl-2-(1-isopropyl-3-oxopiperazin-2-yl)-N-[(1-methylimidazol-2-yl)methyl]acetamide
• 别名: N-isopropyl-2-(1-isopropyl-3-oxo-2-piperazinyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.266693
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0136266
• LogD (pH = 7.4): -0.20212954
• Log P: -0.0696653
• 摩尔折射率: 93.0934 cm^3
• 极化性: 36.071552 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.87
• LOG S: -0.59
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4