4-methanesulfonamido-N-[3-(pyridin-2-yl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 694536
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: S(=O)(=O)(NC1CCN(C(=O)Nc2cc(c3ncccc3)ccc2)CC1)C
• Canonical SMILES: O=C(N1CCC(CC1)NS(=O)(=O)C)Nc1cccc(c1)c1ccccn1
• InChI: InChI=1S/C18H22N4O3S/c1-26(24,25)21-15-8-11-22(12-9-15)18(23)20-16-6-4-5-14(13-16)17-7-2-3-10-19-17/h2-7,10,13,15,21H,8-9,11-12H2,1H3,(H,20,23)
• InChIKey: VFZYTAIQUMFBIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methanesulfonamido-N-[3-(pyridin-2-yl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 4-methanesulfonamido-N-[3-(pyridin-2-yl)phenyl]piperidine-1-carboxamide
• 别名: 4-[(methylsulfonyl)amino]-N-(3-pyridin-2-ylphenyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.51453
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6356158
• LogD (pH = 7.4): 0.66481304
• Log P: 0.66522926
• 摩尔折射率: 100.425 cm^3
• 极化性: 40.18108 Å^3
• 极化表面积: 91.4 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: 2
• Log P: 0.64
• LOG S: -2.48
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 3