N-(2-methyl-5-sulfamoylphenyl)-4-(2-methylpyrimidin-4-yl)piperidine-1-carboxamide

• ChemBase编号: 859999
• 分子式: C18H23N5O3S
• 平均质量: 389.47192
• 单一同位素质量: 389.15216062
• SMILES: S(=O)(=O)(c1cc(NC(=O)N2CCC(c3nc(ncc3)C)CC2)c(cc1)C)N
• Canonical SMILES: Cc1nccc(n1)C1CCN(CC1)C(=O)Nc1cc(ccc1C)S(=O)(=O)N
• InChI: InChI=1S/C18H23N5O3S/c1-12-3-4-15(27(19,25)26)11-17(12)22-18(24)23-9-6-14(7-10-23)16-5-8-20-13(2)21-16/h3-5,8,11,14H,6-7,9-10H2,1-2H3,(H,22,24)(H2,19,25,26)
• InChIKey: ZORUMMKJAKMXPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-5-sulfamoylphenyl)-4-(2-methylpyrimidin-4-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(2-methyl-5-sulfamoylphenyl)-4-(2-methylpyrimidin-4-yl)piperidine-1-carboxamide
• 别名: N-[5-(aminosulfonyl)-2-methylphenyl]-4-(2-methylpyrimidin-4-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.31532
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6741633
• LogD (pH = 7.4): 1.6739895
• Log P: 1.6744754
• 摩尔折射率: 104.2666 cm^3
• 极化性: 39.635475 Å^3
• 极化表面积: 118.28 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: -0.49
• LOG S: -2.93
• 极化表面积: 118.28 Å^2
• 可自由旋转的化学键: 3