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

• ChemBase编号: 372201
• 分子式: C16H23N3O4
• 平均质量: 321.37152
• 单一同位素质量: 321.16885623
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: CNC(=O)CC1C(=O)NCCN1Cc1cccc(c1OC)OC
• InChI: InChI=1S/C16H23N3O4/c1-17-14(20)9-12-16(21)18-7-8-19(12)10-11-5-4-6-13(22-2)15(11)23-3/h4-6,12H,7-10H2,1-3H3,(H,17,20)(H,18,21)
• InChIKey: PDQODDCVTCTVCT-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-methylacetamide
• IUPAC传统名: 2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• 别名: 2-[1-(2,3-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.878575
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.77981985
• LogD (pH = 7.4): -0.34352252
• Log P: -0.33382234
• 摩尔折射率: 85.6098 cm^3
• 极化性: 33.3428 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.95
• LOG S: -2.04
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6