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

• ChemBase编号: 446716
• 分子式: C23H29N3O4S
• 平均质量: 443.55906
• 单一同位素质量: 443.18787742
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cc(SC)ccc1)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: CSc1cccc(c1)CNC(=O)CC1C(=O)NCCN1Cc1cccc(c1OC)OC
• InChI: InChI=1S/C23H29N3O4S/c1-29-20-9-5-7-17(22(20)30-2)15-26-11-10-24-23(28)19(26)13-21(27)25-14-16-6-4-8-18(12-16)31-3/h4-9,12,19H,10-11,13-15H2,1-3H3,(H,24,28)(H,25,27)
• InChIKey: FXKKCQMHVBELNK-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)phenyl]methyl}acetamide
• IUPAC传统名: 2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-{[3-(methylsulfanyl)phenyl]methyl}acetamide
• 别名: 2-[1-(2,3-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-[3-(methylthio)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.772906
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5988533
• LogD (pH = 7.4): 2.0100367
• Log P: 2.018868
• 摩尔折射率: 122.9813 cm^3
• 极化性: 47.788666 Å^3
• 极化表面积: 79.9 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: 5
• 质子供体: 2
• Log P: 3.04
• LOG S: -1.98
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6