N-[2-(methylsulfanyl)ethyl]-2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}acetamide

• ChemBase编号: 495628
• 分子式: C22H27N3O3S
• 平均质量: 413.53308
• 单一同位素质量: 413.17731274
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCSC)Cc1cc(Oc2ccccc2)ccc1
• Canonical SMILES: CSCCNC(=O)CC1C(=O)NCCN1Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C22H27N3O3S/c1-29-13-11-23-21(26)15-20-22(27)24-10-12-25(20)16-17-6-5-9-19(14-17)28-18-7-3-2-4-8-18/h2-9,14,20H,10-13,15-16H2,1H3,(H,23,26)(H,24,27)
• InChIKey: DXMOSCYAOQVACW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(methylsulfanyl)ethyl]-2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}acetamide
• IUPAC传统名: N-[2-(methylsulfanyl)ethyl]-2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}acetamide
• 别名: N-[2-(methylthio)ethyl]-2-[3-oxo-1-(3-phenoxybenzyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.8234215
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5822569
• LogD (pH = 7.4): 2.2532268
• Log P: 2.2741766
• 摩尔折射率: 116.0501 cm^3
• 极化性: 45.34256 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.05
• LOG S: -3.51
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8