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

• ChemBase编号: 576108
• 分子式: C19H29N3O5
• 平均质量: 379.45066
• 单一同位素质量: 379.21072104
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCOC)Cc1c(cc(cc1)OC)OC
• Canonical SMILES: COCCCNC(=O)CC1C(=O)NCCN1Cc1ccc(cc1OC)OC
• InChI: InChI=1S/C19H29N3O5/c1-25-10-4-7-20-18(23)12-16-19(24)21-8-9-22(16)13-14-5-6-15(26-2)11-17(14)27-3/h5-6,11,16H,4,7-10,12-13H2,1-3H3,(H,20,23)(H,21,24)
• InChIKey: VLCFQTXWSIOAHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(3-methoxypropyl)acetamide
• IUPAC传统名: 2-{1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(3-methoxypropyl)acetamide
• 别名: 2-[1-(2,4-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-(3-methoxypropyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.694121
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.7267975
• LogD (pH = 7.4): -0.32922068
• Log P: -0.32083812
• 摩尔折射率: 101.5187 cm^3
• 极化性: 39.564682 Å^3
• 极化表面积: 89.13 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: 6
• 质子供体: 2
• Log P: 1.46
• LOG S: -0.25
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 7