methyl N-{1-[4-(4-methylphenyl)-3-oxopiperazin-1-yl]-1-oxopropan-2-yl}carbamate

• ChemBase编号: 854375
• 分子式: C16H21N3O4
• 平均质量: 319.35564
• 单一同位素质量: 319.15320617
• SMILES: N1(C(=O)C(NC(=O)OC)C)CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: COC(=O)NC(C(=O)N1CCN(C(=O)C1)c1ccc(cc1)C)C
• InChI: InChI=1S/C16H21N3O4/c1-11-4-6-13(7-5-11)19-9-8-18(10-14(19)20)15(21)12(2)17-16(22)23-3/h4-7,12H,8-10H2,1-3H3,(H,17,22)
• InChIKey: PWFKCJPXVWMJRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-{1-[4-(4-methylphenyl)-3-oxopiperazin-1-yl]-1-oxopropan-2-yl}carbamate
• IUPAC传统名: methyl N-{1-[4-(4-methylphenyl)-3-oxopiperazin-1-yl]-1-oxopropan-2-yl}carbamate
• 别名: methyl {1-methyl-2-[4-(4-methylphenyl)-3-oxo-1-piperazinyl]-2-oxoethyl}carbamate (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.348313
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.61808366
• LogD (pH = 7.4): 0.61808324
• Log P: 0.61808366
• 摩尔折射率: 83.7303 cm^3
• 极化性: 32.30081 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.59
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4