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

• ChemBase编号: 345414
• 分子式: C20H23FN2O3
• 平均质量: 358.4066232
• 单一同位素质量: 358.16927083
• SMILES: C(=O)(N1CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1)c1cocc1
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)C(=O)c1cocc1
• InChI: InChI=1S/C20H23FN2O3/c1-14-11-17(21)5-6-18(14)22-19(24)7-4-15-3-2-9-23(12-15)20(25)16-8-10-26-13-16/h5-6,8,10-11,13,15H,2-4,7,9,12H2,1H3,(H,22,24)
• InChIKey: WQDHTKSCRYXRPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluoro-2-methylphenyl)-3-[1-(furan-3-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-(4-fluoro-2-methylphenyl)-3-[1-(furan-3-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(4-fluoro-2-methylphenyl)-3-[1-(3-furoyl)-3-piperidinyl]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): 3.2861435
• LogD (pH = 7.4): 3.2861435
• Log P: 3.2861435
• 摩尔折射率: 98.4591 cm^3
• 极化性: 36.29462 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: 2.21
• LOG S: -5.0
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 5