4-methanesulfonamido-N-[4-(1H-pyrazol-4-yl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 758750
• 分子式: C16H21N5O3S
• 平均质量: 363.43464
• 单一同位素质量: 363.13651056
• SMILES: S(=O)(=O)(NC1CCN(C(=O)Nc2ccc(c3c[nH]nc3)cc2)CC1)C
• Canonical SMILES: O=C(N1CCC(CC1)NS(=O)(=O)C)Nc1ccc(cc1)c1c[nH]nc1
• InChI: InChI=1S/C16H21N5O3S/c1-25(23,24)20-15-6-8-21(9-7-15)16(22)19-14-4-2-12(3-5-14)13-10-17-18-11-13/h2-5,10-11,15,20H,6-9H2,1H3,(H,17,18)(H,19,22)
• InChIKey: JJVLJOFXONLYMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methanesulfonamido-N-[4-(1H-pyrazol-4-yl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 4-methanesulfonamido-N-[4-(1H-pyrazol-4-yl)phenyl]piperidine-1-carboxamide
• 别名: 4-[(methylsulfonyl)amino]-N-[4-(1H-pyrazol-4-yl)phenyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.514729
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.19884835
• LogD (pH = 7.4): -0.19879529
• Log P: -0.19876465
• 摩尔折射率: 96.6413 cm^3
• 极化性: 37.903584 Å^3
• 极化表面积: 107.19 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: 0.59
• LOG S: -2.35
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 3