2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-[3-(methylsulfanyl)propyl]acetamide

• ChemBase编号: 324678
• 分子式: C15H27N3O2S
• 平均质量: 313.45878
• 单一同位素质量: 313.18239812
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCSC)C1CCCC1
• Canonical SMILES: CSCCCNC(=O)CC1C(=O)NCCN1C1CCCC1
• InChI: InChI=1S/C15H27N3O2S/c1-21-10-4-7-16-14(19)11-13-15(20)17-8-9-18(13)12-5-2-3-6-12/h12-13H,2-11H2,1H3,(H,16,19)(H,17,20)
• InChIKey: LZIKMSLUWNSTOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-[3-(methylsulfanyl)propyl]acetamide
• IUPAC传统名: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-[3-(methylsulfanyl)propyl]acetamide
• 别名: 2-(1-cyclopentyl-3-oxo-2-piperazinyl)-N-[3-(methylthio)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.2618475
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4161232
• LogD (pH = 7.4): 0.23928976
• Log P: 0.6199853
• 摩尔折射率: 86.3213 cm^3
• 极化性: 33.913048 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 1.93
• LOG S: -1.52
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6