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

• ChemBase编号: 418647
• 分子式: C17H27N5O2S
• 平均质量: 365.49358
• 单一同位素质量: 365.18854613
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCSc1n(ccn1)C)C1CCCC1
• Canonical SMILES: O=C(CC1C(=O)NCCN1C1CCCC1)NCCSc1nccn1C
• InChI: InChI=1S/C17H27N5O2S/c1-21-9-6-20-17(21)25-11-8-18-15(23)12-14-16(24)19-7-10-22(14)13-4-2-3-5-13/h6,9,13-14H,2-5,7-8,10-12H2,1H3,(H,18,23)(H,19,24)
• InChIKey: SQVUPJMRWKHJFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}acetamide
• IUPAC传统名: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}acetamide
• 别名: 2-(1-cyclopentyl-3-oxo-2-piperazinyl)-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.937216
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6422884
• LogD (pH = 7.4): 0.18784423
• Log P: 0.57145756
• 摩尔折射率: 98.8599 cm^3
• 极化性: 38.422955 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: 5
• 质子供体: 2
• Log P: 1.69
• LOG S: -2.23
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7