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

• ChemBase编号: 438695
• 分子式: C21H23FN2O3S
• 平均质量: 402.4823232
• 单一同位素质量: 402.14134183
• SMILES: S(=O)(=O)(N1CCC(C(=O)Nc2cc(c3cc(F)ccc3)ccc2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCN(CC1)S(=O)(=O)C1CC1)Nc1cccc(c1)c1cccc(c1)F
• InChI: InChI=1S/C21H23FN2O3S/c22-18-5-1-3-16(13-18)17-4-2-6-19(14-17)23-21(25)15-9-11-24(12-10-15)28(26,27)20-7-8-20/h1-6,13-15,20H,7-12H2,(H,23,25)
• InChIKey: SDVDMLCIAHIYFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.8849
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9793854
• LogD (pH = 7.4): 2.9793854
• Log P: 2.9793854
• 摩尔折射率: 107.3309 cm^3
• 极化性: 42.55055 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: 3.33
• LOG S: -4.98
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4