2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(methylsulfanyl)propyl]acetamide

• ChemBase编号: 636817
• 分子式: C19H29N3O4S
• 平均质量: 395.51626
• 单一同位素质量: 395.18787742
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCSC)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: CSCCCNC(=O)CC1C(=O)NCCN1Cc1cccc(c1OC)OC
• InChI: InChI=1S/C19H29N3O4S/c1-25-16-7-4-6-14(18(16)26-2)13-22-10-9-21-19(24)15(22)12-17(23)20-8-5-11-27-3/h4,6-7,15H,5,8-13H2,1-3H3,(H,20,23)(H,21,24)
• InChIKey: NQGIRQSYYWQADY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(methylsulfanyl)propyl]acetamide
• IUPAC传统名: 2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(methylsulfanyl)propyl]acetamide
• 别名: 2-[1-(2,3-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-[3-(methylthio)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.880649
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.26051387
• LogD (pH = 7.4): 0.66578054
• Log P: 0.674414
• 摩尔折射率: 107.4471 cm^3
• 极化性: 41.91419 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.93
• LOG S: -1.19
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7