N-[3-(methylsulfamoyl)phenyl]-4-(oxan-4-yl)piperazine-1-carboxamide

• ChemBase编号: 860789
• 分子式: C17H26N4O4S
• 平均质量: 382.47774
• 单一同位素质量: 382.16747633
• SMILES: S(=O)(=O)(c1cc(NC(=O)N2CCN(CC2)C2CCOCC2)ccc1)NC
• Canonical SMILES: CNS(=O)(=O)c1cccc(c1)NC(=O)N1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C17H26N4O4S/c1-18-26(23,24)16-4-2-3-14(13-16)19-17(22)21-9-7-20(8-10-21)15-5-11-25-12-6-15/h2-4,13,15,18H,5-12H2,1H3,(H,19,22)
• InChIKey: QFTBNCWIXYPPJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(methylsulfamoyl)phenyl]-4-(oxan-4-yl)piperazine-1-carboxamide
• IUPAC传统名: N-[3-(methylsulfamoyl)phenyl]-4-(oxan-4-yl)piperazine-1-carboxamide
• 别名: N-{3-[(methylamino)sulfonyl]phenyl}-4-(tetrahydro-2H-pyran-4-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.034789
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2948818
• LogD (pH = 7.4): -0.56962
• Log P: -0.03722471
• 摩尔折射率: 100.9713 cm^3
• 极化性: 39.008495 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.16
• LOG S: -2.98
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 3