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

• ChemBase编号: 409897
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(C)C)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)NC(C)C
• InChI: InChI=1S/C18H27N3O3/c1-12(2)20-17(22)10-15-18(23)19-7-8-21(15)11-14-5-6-16(24-4)13(3)9-14/h5-6,9,12,15H,7-8,10-11H2,1-4H3,(H,19,23)(H,20,22)
• InChIKey: LCJSLQVJAGDGAI-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-(propan-2-yl)acetamide
• IUPAC传统名: N-isopropyl-2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-isopropyl-2-[1-(4-methoxy-3-methylbenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.082537
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.29799765
• LogD (pH = 7.4): 1.0815436
• Log P: 1.1106533
• 摩尔折射率: 93.3552 cm^3
• 极化性: 36.243202 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 0.57
• LOG S: -2.12
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6