N-benzyl-2-methyl-4-[(3-methylphenyl)methyl]-3-oxopiperazine-1-sulfonamide

• ChemBase编号: 646671
• 分子式: C20H25N3O3S
• 平均质量: 387.4958
• 单一同位素质量: 387.16166268
• SMILES: S(=O)(=O)(N1C(C(=O)N(CC1)Cc1cc(ccc1)C)C)NCc1ccccc1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(C(C1=O)C)S(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C20H25N3O3S/c1-16-7-6-10-19(13-16)15-22-11-12-23(17(2)20(22)24)27(25,26)21-14-18-8-4-3-5-9-18/h3-10,13,17,21H,11-12,14-15H2,1-2H3
• InChIKey: PIEWSJRQOOGHJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-methyl-4-[(3-methylphenyl)methyl]-3-oxopiperazine-1-sulfonamide
• IUPAC传统名: N-benzyl-2-methyl-4-[(3-methylphenyl)methyl]-3-oxopiperazine-1-sulfonamide
• 别名: N-benzyl-2-methyl-4-(3-methylbenzyl)-3-oxopiperazine-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.678216
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1577215
• LogD (pH = 7.4): 2.1575212
• Log P: 2.1577241
• 摩尔折射率: 106.0232 cm^3
• 极化性: 41.889584 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.75
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4