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

• ChemBase编号: 640326
• 分子式: C22H33N3O4
• 平均质量: 403.51512
• 单一同位素质量: 403.24710655
• SMILES: C(C1N(Cc2cc(c(cc2)OC)C)CCNC1=O)C(=O)N(CC1CCOCC1)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)N(CC1CCOCC1)C
• InChI: InChI=1S/C22H33N3O4/c1-16-12-18(4-5-20(16)28-3)15-25-9-8-23-22(27)19(25)13-21(26)24(2)14-17-6-10-29-11-7-17/h4-5,12,17,19H,6-11,13-15H2,1-3H3,(H,23,27)
• InChIKey: TWTAVPIZSKRVFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.096014
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.07422986
• LogD (pH = 7.4): 0.9454652
• Log P: 0.9827332
• 摩尔折射率: 112.378 cm^3
• 极化性: 43.579727 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: 1.95
• LOG S: -0.72
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6