4-cyclopentyl-3-{2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl}piperazin-2-one

• ChemBase编号: 652545
• 分子式: C20H28N4O3S
• 平均质量: 404.52632
• 单一同位素质量: 404.18821178
• SMILES: C1(CC(=O)N2CCN(C(=O)c3sccc3)CC2)N(C2CCCC2)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCN(CC1)C(=O)c1cccs1)C1CCCC1
• InChI: InChI=1S/C20H28N4O3S/c25-18(14-16-19(26)21-7-8-24(16)15-4-1-2-5-15)22-9-11-23(12-10-22)20(27)17-6-3-13-28-17/h3,6,13,15-16H,1-2,4-5,7-12,14H2,(H,21,26)
• InChIKey: OWAIQCWDBMIJBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopentyl-3-{2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl}piperazin-2-one
• IUPAC传统名: 4-cyclopentyl-3-{2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl}piperazin-2-one
• 别名: 4-cyclopentyl-3-{2-oxo-2-[4-(2-thienylcarbonyl)-1-piperazinyl]ethyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.032526
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.25264
• LogD (pH = 7.4): 0.35730866
• Log P: 0.6764947
• 摩尔折射率: 107.2624 cm^3
• 极化性: 41.27398 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -1.46
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 4