N-(3-{4-[(3,5-dimethylphenyl)methyl]-3-oxopiperazin-1-yl}-3-oxopropyl)methanesulfonamide

• ChemBase编号: 641376
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: S(=O)(=O)(NCCC(=O)N1CC(=O)N(Cc2cc(cc(c2)C)C)CC1)C
• Canonical SMILES: Cc1cc(cc(c1)C)CN1CCN(CC1=O)C(=O)CCNS(=O)(=O)C
• InChI: InChI=1S/C17H25N3O4S/c1-13-8-14(2)10-15(9-13)11-19-6-7-20(12-17(19)22)16(21)4-5-18-25(3,23)24/h8-10,18H,4-7,11-12H2,1-3H3
• InChIKey: VURBHUBAKQQVJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{4-[(3,5-dimethylphenyl)methyl]-3-oxopiperazin-1-yl}-3-oxopropyl)methanesulfonamide
• IUPAC传统名: N-(3-{4-[(3,5-dimethylphenyl)methyl]-3-oxopiperazin-1-yl}-3-oxopropyl)methanesulfonamide
• 别名: N-{3-[4-(3,5-dimethylbenzyl)-3-oxo-1-piperazinyl]-3-oxopropyl}methanesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 11.21791
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.25798485
• LogD (pH = 7.4): -0.25804263
• Log P: -0.2579841
• 摩尔折射率: 95.7894 cm^3
• 极化性: 37.48261 Å^3
• 极化表面积: 86.79 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: 0.48
• LOG S: -2.29
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 5