3-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide

• ChemBase编号: 761335
• 分子式: C22H27FN2O3
• 平均质量: 386.4597832
• 单一同位素质量: 386.20057095
• SMILES: c1(C(=O)N2CC(CCC(=O)Nc3c(cc(cc3)F)C)CCC2)c(oc(c1)C)C
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C22H27FN2O3/c1-14-11-18(23)7-8-20(14)24-21(26)9-6-17-5-4-10-25(13-17)22(27)19-12-15(2)28-16(19)3/h7-8,11-12,17H,4-6,9-10,13H2,1-3H3,(H,24,26)
• InChIKey: OLSXSSWDGZSPSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide
• IUPAC传统名: 3-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide
• 别名: 3-[1-(2,5-dimethyl-3-furoyl)-3-piperidinyl]-N-(4-fluoro-2-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.6285515
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.685266
• LogD (pH = 7.4): 3.685266
• Log P: 3.6852663
• 摩尔折射率: 108.7585 cm^3
• 极化性: 39.813988 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.21
• LOG S: -6.13
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 5