N-methyl-N-[(4-methylphenyl)methyl]-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide

• ChemBase编号: 408680
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: C1(CC(=O)N(Cc2ccc(cc2)C)C)N(C(C)C)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1ccc(cc1)C)C)C(C)C
• InChI: InChI=1S/C18H27N3O2/c1-13(2)21-10-9-19-18(23)16(21)11-17(22)20(4)12-15-7-5-14(3)6-8-15/h5-8,13,16H,9-12H2,1-4H3,(H,19,23)
• InChIKey: CNQONZNKTWZINV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methylphenyl)methyl]-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide
• IUPAC传统名: 2-(1-isopropyl-3-oxopiperazin-2-yl)-N-methyl-N-[(4-methylphenyl)methyl]acetamide
• 别名: 2-(1-isopropyl-3-oxo-2-piperazinyl)-N-methyl-N-(4-methylbenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.398765
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.118652426
• LogD (pH = 7.4): 1.313778
• Log P: 1.4920006
• 摩尔折射率: 91.7887 cm^3
• 极化性: 35.5604 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.68
• LOG S: -0.99
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4