2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}acetamide

• ChemBase编号: 570913
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1n(cnc1)CC(C)C)C1CCCC1
• Canonical SMILES: CC(Cn1cncc1CNC(=O)CC1C(=O)NCCN1C1CCCC1)C
• InChI: InChI=1S/C19H31N5O2/c1-14(2)12-23-13-20-10-16(23)11-22-18(25)9-17-19(26)21-7-8-24(17)15-5-3-4-6-15/h10,13-15,17H,3-9,11-12H2,1-2H3,(H,21,26)(H,22,25)
• InChIKey: TZHNQMRVIRZNJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-{[3-(2-methylpropyl)imidazol-4-yl]methyl}acetamide
• 别名: 2-(1-cyclopentyl-3-oxo-2-piperazinyl)-N-[(1-isobutyl-1H-imidazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.005889
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8759565
• LogD (pH = 7.4): 0.17948946
• Log P: 0.6057324
• 摩尔折射率: 100.5698 cm^3
• 极化性: 39.02289 Å^3
• 极化表面积: 79.26 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: 4
• 质子供体: 2
• Log P: -0.05
• LOG S: -3.1
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7