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

• ChemBase编号: 841277
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: C(C(=O)N(C(C)C)C)C1N(Cc2cc(c(cc2)OC)C)CCNC1=O
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)N(C(C)C)C
• InChI: InChI=1S/C19H29N3O3/c1-13(2)21(4)18(23)11-16-19(24)20-8-9-22(16)12-15-6-7-17(25-5)14(3)10-15/h6-7,10,13,16H,8-9,11-12H2,1-5H3,(H,20,24)
• InChIKey: LBRRNWBBGXYLBR-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-(propan-2-yl)acetamide
• IUPAC传统名: N-isopropyl-2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• 别名: N-isopropyl-2-[1-(4-methoxy-3-methylbenzyl)-3-oxo-2-piperazinyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.1436405
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47551942
• LogD (pH = 7.4): 1.3014977
• Log P: 1.3343294
• 摩尔折射率: 98.2519 cm^3
• 极化性: 38.082508 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 0.5
• LOG S: -2.16
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6