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

• ChemBase编号: 430032
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: C(C1N(Cc2c(OC)cccc2)CCNC1=O)C(=O)N(CC1CCOCC1)C
• Canonical SMILES: COc1ccccc1CN1CCNC(=O)C1CC(=O)N(CC1CCOCC1)C
• InChI: InChI=1S/C21H31N3O4/c1-23(14-16-7-11-28-12-8-16)20(25)13-18-21(26)22-9-10-24(18)15-17-5-3-4-6-19(17)27-2/h3-6,16,18H,7-15H2,1-2H3,(H,22,26)
• InChIKey: TZNKODGIFRQWNW-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-ylmethyl)acetamide
• IUPAC传统名: 2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(oxan-4-ylmethyl)acetamide
• 别名: 2-[1-(2-methoxybenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-(tetrahydro-2H-pyran-4-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.153984
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.21970475
• LogD (pH = 7.4): 0.44853714
• Log P: 0.46931183
• 摩尔折射率: 107.3368 cm^3
• 极化性: 41.817062 Å^3
• 极化表面积: 71.11 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: 5
• 质子供体: 1
• Log P: 1.46
• LOG S: -1.39
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6