2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(oxan-4-yl)acetamide

• ChemBase编号: 404222
• 分子式: C20H29N3O5
• 平均质量: 391.46136
• 单一同位素质量: 391.21072104
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCOCC1)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)CN1CCNC(=O)C1CC(=O)NC1CCOCC1
• InChI: InChI=1S/C20H29N3O5/c1-26-17-5-3-4-14(19(17)27-2)13-23-9-8-21-20(25)16(23)12-18(24)22-15-6-10-28-11-7-15/h3-5,15-16H,6-13H2,1-2H3,(H,21,25)(H,22,24)
• InChIKey: ZTXZEGMOXJQNHA-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-(oxan-4-yl)acetamide
• IUPAC传统名: 2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(oxan-4-yl)acetamide
• 别名: 2-[1-(2,3-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-(tetrahydro-2H-pyran-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.907209
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.75902474
• LogD (pH = 7.4): -0.38041428
• Log P: -0.37263626
• 摩尔折射率: 104.0853 cm^3
• 极化性: 40.68199 Å^3
• 极化表面积: 89.13 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: 6
• 质子供体: 2
• Log P: 0.19
• LOG S: -0.18
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 5