N-benzyl-4-(3-methoxyphenyl)-2-methyl-3-oxopiperazine-1-sulfonamide

• ChemBase编号: 744350
• 分子式: C19H23N3O4S
• 平均质量: 389.46862
• 单一同位素质量: 389.14092723
• SMILES: S(=O)(=O)(N1C(C(=O)N(c2cc(OC)ccc2)CC1)C)NCc1ccccc1
• Canonical SMILES: COc1cccc(c1)N1CCN(C(C1=O)C)S(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C19H23N3O4S/c1-15-19(23)21(17-9-6-10-18(13-17)26-2)11-12-22(15)27(24,25)20-14-16-7-4-3-5-8-16/h3-10,13,15,20H,11-12,14H2,1-2H3
• InChIKey: SMRVWZJPPYXPDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.677823
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4201142
• LogD (pH = 7.4): 1.4199138
• Log P: 1.4201167
• 摩尔折射率: 102.6102 cm^3
• 极化性: 40.80716 Å^3
• 极化表面积: 78.95 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: 1
• Log P: 1.66
• LOG S: -3.46
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4