4-(3-hydroxyphenyl)-N-[3-(methylsulfamoyl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 639655
• 分子式: C19H23N3O4S
• 平均质量: 389.46862
• 单一同位素质量: 389.14092723
• SMILES: S(=O)(=O)(c1cc(NC(=O)N2CCC(c3cc(O)ccc3)CC2)ccc1)NC
• Canonical SMILES: CNS(=O)(=O)c1cccc(c1)NC(=O)N1CCC(CC1)c1cccc(c1)O
• InChI: InChI=1S/C19H23N3O4S/c1-20-27(25,26)18-7-3-5-16(13-18)21-19(24)22-10-8-14(9-11-22)15-4-2-6-17(23)12-15/h2-7,12-14,20,23H,8-11H2,1H3,(H,21,24)
• InChIKey: COJWEQVAUASURU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxyphenyl)-N-[3-(methylsulfamoyl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 4-(3-hydroxyphenyl)-N-[3-(methylsulfamoyl)phenyl]piperidine-1-carboxamide
• 别名: 4-(3-hydroxyphenyl)-N-{3-[(methylamino)sulfonyl]phenyl}piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.35278
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.1220343
• LogD (pH = 7.4): 2.1174073
• Log P: 2.1220934
• 摩尔折射率: 105.2122 cm^3
• 极化性: 40.31822 Å^3
• 极化表面积: 98.74 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: 4
• 质子供体: 3
• Log P: 1.23
• LOG S: -2.51
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 3