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

• ChemBase编号: 367266
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: N1(C(=O)C(NC(=O)OC)C)CC(=O)N(Cc2ccc(cc2)C)CC1
• Canonical SMILES: COC(=O)NC(C(=O)N1CCN(C(=O)C1)Cc1ccc(cc1)C)C
• InChI: InChI=1S/C17H23N3O4/c1-12-4-6-14(7-5-12)10-19-8-9-20(11-15(19)21)16(22)13(2)18-17(23)24-3/h4-7,13H,8-11H2,1-3H3,(H,18,23)
• InChIKey: KNSGWEZJVODSRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.407996
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6845983
• LogD (pH = 7.4): 0.68459797
• Log P: 0.6845983
• 摩尔折射率: 88.5653 cm^3
• 极化性: 34.1424 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.66
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5