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

• ChemBase编号: 695225
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: C(C(=O)N(C1CCOCC1)C)C1N(Cc2c(OC)cccc2)CCNC1=O
• Canonical SMILES: COc1ccccc1CN1CCNC(=O)C1CC(=O)N(C1CCOCC1)C
• InChI: InChI=1S/C20H29N3O4/c1-22(16-7-11-27-12-8-16)19(24)13-17-20(25)21-9-10-23(17)14-15-5-3-4-6-18(15)26-2/h3-6,16-17H,7-14H2,1-2H3,(H,21,25)
• InChIKey: XVNUPSHFPLPWCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.112905
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6355235
• LogD (pH = 7.4): -0.009555203
• Log P: 0.008711081
• 摩尔折射率: 102.5188 cm^3
• 极化性: 39.979782 Å^3
• 极化表面积: 71.11 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: 1
• Log P: 0.84
• LOG S: 0.01
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5