4-methoxy-N-{[1-(1-methyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]methyl}benzene-1-sulfonamide

• ChemBase编号: 598548
• 分子式: C18H24N4O4S
• 平均质量: 392.47256
• 单一同位素质量: 392.15182627
• SMILES: c1(C(=O)N2CC(CNS(=O)(=O)c3ccc(cc3)OC)CCC2)n(ncc1)C
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCC1CCCN(C1)C(=O)c1ccnn1C
• InChI: InChI=1S/C18H24N4O4S/c1-21-17(9-10-19-21)18(23)22-11-3-4-14(13-22)12-20-27(24,25)16-7-5-15(26-2)6-8-16/h5-10,14,20H,3-4,11-13H2,1-2H3
• InChIKey: YDXFBLLSVBURRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-{[1-(1-methyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]methyl}benzene-1-sulfonamide
• IUPAC传统名: 4-methoxy-N-{[1-(2-methylpyrazole-3-carbonyl)piperidin-3-yl]methyl}benzenesulfonamide
• 别名: 4-methoxy-N-({1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}methyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.452609
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.60315573
• LogD (pH = 7.4): 0.60283405
• Log P: 0.6031749
• 摩尔折射率: 113.4687 cm^3
• 极化性: 39.512287 Å^3
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.92
• LOG S: -3.82
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 4