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

• ChemBase编号: 323151
• 分子式: C23H35N3O5
• 平均质量: 433.5411
• 单一同位素质量: 433.25767124
• SMILES: C(C1N(Cc2cc(c(cc2)OC)OC)CCNC1=O)C(=O)N(CCC1CCOCC1)C
• Canonical SMILES: COc1cc(ccc1OC)CN1CCNC(=O)C1CC(=O)N(CCC1CCOCC1)C
• InChI: InChI=1S/C23H35N3O5/c1-25(10-6-17-7-12-31-13-8-17)22(27)15-19-23(28)24-9-11-26(19)16-18-4-5-20(29-2)21(14-18)30-3/h4-5,14,17,19H,6-13,15-16H2,1-3H3,(H,24,28)
• InChIKey: QMMUMUHEFZBKQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.867889
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.12821531
• LogD (pH = 7.4): 0.6645259
• Log P: 0.6782555
• 摩尔折射率: 118.478 cm^3
• 极化性: 46.187798 Å^3
• 极化表面积: 80.34 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: 6
• 质子供体: 1
• Log P: 1.72
• LOG S: -0.84
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 7