N-methyl-N-[3-oxo-3-(3-oxo-4-phenylpiperazin-1-yl)propyl]methanesulfonamide

• ChemBase编号: 374763
• 分子式: C15H21N3O4S
• 平均质量: 339.40994
• 单一同位素质量: 339.12527717
• SMILES: S(=O)(=O)(N(CCC(=O)N1CC(=O)N(CC1)c1ccccc1)C)C
• Canonical SMILES: O=C(N1CCN(C(=O)C1)c1ccccc1)CCN(S(=O)(=O)C)C
• InChI: InChI=1S/C15H21N3O4S/c1-16(23(2,21)22)9-8-14(19)17-10-11-18(15(20)12-17)13-6-4-3-5-7-13/h3-7H,8-12H2,1-2H3
• InChIKey: BJDLUVGXFBEFEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[3-oxo-3-(3-oxo-4-phenylpiperazin-1-yl)propyl]methanesulfonamide
• IUPAC传统名: N-methyl-N-[3-oxo-3-(3-oxo-4-phenylpiperazin-1-yl)propyl]methanesulfonamide
• 别名: N-methyl-N-[3-oxo-3-(3-oxo-4-phenyl-1-piperazinyl)propyl]methanesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.302879
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1276655
• LogD (pH = 7.4): -1.1276655
• Log P: -1.1276655
• 摩尔折射率: 85.7687 cm^3
• 极化性: 33.95939 Å^3
• 极化表面积: 78.0 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: 0
• Log P: 0.37
• LOG S: -1.99
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 4