2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-[3-(methylsulfanyl)propyl]acetamide

• ChemBase编号: 635210
• 分子式: C19H27N3O2S
• 平均质量: 361.50158
• 单一同位素质量: 361.18239812
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCSC)C1Cc2c(C1)cccc2
• Canonical SMILES: CSCCCNC(=O)CC1C(=O)NCCN1C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H27N3O2S/c1-25-10-4-7-20-18(23)13-17-19(24)21-8-9-22(17)16-11-14-5-2-3-6-15(14)12-16/h2-3,5-6,16-17H,4,7-13H2,1H3,(H,20,23)(H,21,24)
• InChIKey: HZMQDGUDTMWSMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.241258
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.3018777
• LogD (pH = 7.4): 1.1743019
• Log P: 1.3780733
• 摩尔折射率: 102.2555 cm^3
• 极化性: 39.658695 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: 2.44
• LOG S: -2.58
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6