1-(cyclopropanesulfonyl)-N-[3-(4-fluorophenyl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 457937
• 分子式: C21H23FN2O3S
• 平均质量: 402.4823232
• 单一同位素质量: 402.14134183
• SMILES: S(=O)(=O)(N1CC(C(=O)Nc2cc(c3ccc(cc3)F)ccc2)CCC1)C1CC1
• Canonical SMILES: O=C(C1CCCN(C1)S(=O)(=O)C1CC1)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C21H23FN2O3S/c22-18-8-6-15(7-9-18)16-3-1-5-19(13-16)23-21(25)17-4-2-12-24(14-17)28(26,27)20-10-11-20/h1,3,5-9,13,17,20H,2,4,10-12,14H2,(H,23,25)
• InChIKey: VQZFLEKRCNEFNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropanesulfonyl)-N-[3-(4-fluorophenyl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(cyclopropanesulfonyl)-N-[3-(4-fluorophenyl)phenyl]piperidine-3-carboxamide
• 别名: 1-(cyclopropylsulfonyl)-N-(4'-fluorobiphenyl-3-yl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.83367
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1352928
• LogD (pH = 7.4): 3.1352928
• Log P: 3.135293
• 摩尔折射率: 107.1769 cm^3
• 极化性: 42.548126 Å^3
• 极化表面积: 66.48 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: 1
• Log P: 3.29
• LOG S: -4.94
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4