3-[1-(3-methylphenyl)piperidin-4-yl]-1-(3-sulfamoylphenyl)urea

• ChemBase编号: 708897
• 分子式: C19H24N4O3S
• 平均质量: 388.48386
• 单一同位素质量: 388.15691165
• SMILES: S(=O)(=O)(c1cc(NC(=O)NC2CCN(c3cc(ccc3)C)CC2)ccc1)N
• Canonical SMILES: O=C(Nc1cccc(c1)S(=O)(=O)N)NC1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C19H24N4O3S/c1-14-4-2-6-17(12-14)23-10-8-15(9-11-23)21-19(24)22-16-5-3-7-18(13-16)27(20,25)26/h2-7,12-13,15H,8-11H2,1H3,(H2,20,25,26)(H2,21,22,24)
• InChIKey: BWLOFIBMONBUTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3-methylphenyl)piperidin-4-yl]-1-(3-sulfamoylphenyl)urea
• IUPAC传统名: 3-[1-(3-methylphenyl)piperidin-4-yl]-1-(3-sulfamoylphenyl)urea
• 别名: 3-[({[1-(3-methylphenyl)piperidin-4-yl]amino}carbonyl)amino]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.074635
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8528953
• LogD (pH = 7.4): 2.1325943
• Log P: 2.1384652
• 摩尔折射率: 107.6431 cm^3
• 极化性: 40.768345 Å^3
• 极化表面积: 104.53 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: 3
• Log P: 1.47
• LOG S: -3.29
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 4