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

• ChemBase编号: 747649
• 分子式: C21H25FN2O4
• 平均质量: 388.4326032
• 单一同位素质量: 388.17983551
• SMILES: c1(C(=O)N2CC(CCC(=O)Nc3c(cc(cc3)F)C)CCC2)oc(cc1)OC
• Canonical SMILES: COc1ccc(o1)C(=O)N1CCCC(C1)CCC(=O)Nc1ccc(cc1C)F
• InChI: InChI=1S/C21H25FN2O4/c1-14-12-16(22)6-7-17(14)23-19(25)9-5-15-4-3-11-24(13-15)21(26)18-8-10-20(27-2)28-18/h6-8,10,12,15H,3-5,9,11,13H2,1-2H3,(H,23,25)
• InChIKey: XOSLDVXBCZJCLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.6285515
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1377645
• LogD (pH = 7.4): 3.1377645
• Log P: 3.1377645
• 摩尔折射率: 104.0531 cm^3
• 极化性: 38.846767 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.43
• LOG S: -5.75
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 5