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

• ChemBase编号: 669294
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: C(C1N(Cc2cc(OC)ccc2)CCNC1=O)C(=O)N(CC1CCOCC1)C
• Canonical SMILES: COc1cccc(c1)CN1CCNC(=O)C1CC(=O)N(CC1CCOCC1)C
• InChI: InChI=1S/C21H31N3O4/c1-23(14-16-6-10-28-11-7-16)20(25)13-19-21(26)22-8-9-24(19)15-17-4-3-5-18(12-17)27-2/h3-5,12,16,19H,6-11,13-15H2,1-2H3,(H,22,26)
• InChIKey: ICMKMUAHBHQJPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.152583
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.33106226
• LogD (pH = 7.4): 0.44113362
• Log P: 0.46931183
• 摩尔折射率: 107.3368 cm^3
• 极化性: 41.816856 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: 0.08
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6