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

• ChemBase编号: 390574
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: C(C1N(C2CCCC2)CCNC1=O)C(=O)N(Cc1n(ccn1)C)C(C)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(C(C)C)Cc1nccn1C)C1CCCC1
• InChI: InChI=1S/C19H31N5O2/c1-14(2)24(13-17-20-8-10-22(17)3)18(25)12-16-19(26)21-9-11-23(16)15-6-4-5-7-15/h8,10,14-16H,4-7,9,11-13H2,1-3H3,(H,21,26)
• InChIKey: RSQADWMQOVNOLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.255071
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7720928
• LogD (pH = 7.4): 0.2201329
• Log P: 0.5116536
• 摩尔折射率: 100.3392 cm^3
• 极化性: 39.02396 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: 1.34
• LOG S: -1.27
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5