2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]acetamide

• ChemBase编号: 447558
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: C1(CC(=O)N(Cc2nc(c[nH]2)C)C)N(C2CCCC2)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1[nH]cc(n1)C)C)C1CCCC1
• InChI: InChI=1S/C17H27N5O2/c1-12-10-19-15(20-12)11-21(2)16(23)9-14-17(24)18-7-8-22(14)13-5-3-4-6-13/h10,13-14H,3-9,11H2,1-2H3,(H,18,24)(H,19,20)
• InChIKey: SYSLUBBPJHNWEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]acetamide
• 别名: 2-(1-cyclopentyl-3-oxo-2-piperazinyl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.730012
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8991838
• LogD (pH = 7.4): -0.74912083
• Log P: -0.3540353
• 摩尔折射率: 90.8666 cm^3
• 极化性: 35.35515 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.76
• LOG S: -0.85
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 5