N-[3-(4-fluorophenyl)phenyl]-1-(oxan-4-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 614275
• 分子式: C22H25FN2O2
• 平均质量: 368.4445032
• 单一同位素质量: 368.19000627
• SMILES: N1(C(C(=O)Nc2cc(c3ccc(cc3)F)ccc2)CCC1)C1CCOCC1
• Canonical SMILES: O=C(C1CCCN1C1CCOCC1)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C22H25FN2O2/c23-18-8-6-16(7-9-18)17-3-1-4-19(15-17)24-22(26)21-5-2-12-25(21)20-10-13-27-14-11-20/h1,3-4,6-9,15,20-21H,2,5,10-14H2,(H,24,26)
• InChIKey: NIBCXBHAWWBXIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-fluorophenyl)phenyl]-1-(oxan-4-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: N-[3-(4-fluorophenyl)phenyl]-1-(oxan-4-yl)pyrrolidine-2-carboxamide
• 别名: N-(4'-fluoro-3-biphenylyl)-1-(tetrahydro-2H-pyran-4-yl)prolinamide

理论计算性质

JChem

• Acid pKa: 13.235181
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.67140156
• LogD (pH = 7.4): 2.4353373
• Log P: 3.4713218
• 摩尔折射率: 105.4644 cm^3
• 极化性: 41.29405 Å^3
• 极化表面积: 41.57 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: 3.36
• LOG S: -3.75
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4