N-methyl-N-(3-{4-[(4-methylphenyl)methyl]-3-oxopiperazin-1-yl}-3-oxopropyl)methanesulfonamide

• ChemBase编号: 479538
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: S(=O)(=O)(N(CCC(=O)N1CC(=O)N(Cc2ccc(cc2)C)CC1)C)C
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)C(=O)CCN(S(=O)(=O)C)C
• InChI: InChI=1S/C17H25N3O4S/c1-14-4-6-15(7-5-14)12-19-10-11-20(13-17(19)22)16(21)8-9-18(2)25(3,23)24/h4-7H,8-13H2,1-3H3
• InChIKey: VJIHCYXADIABKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.416933
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.54772943
• LogD (pH = 7.4): -0.54772943
• Log P: -0.54772943
• 摩尔折射率: 95.6449 cm^3
• 极化性: 37.55706 Å^3
• 极化表面积: 78.0 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: 0
• Log P: 0.8
• LOG S: -2.56
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 5