3-{1-[4-(furan-2-yl)benzoyl]piperidin-4-yl}-N-(3-methylphenyl)propanamide

• ChemBase ID: 442860
• Molecular Formular: C26H28N2O3
• Molecular Mass: 416.51212
• Monoisotopic Mass: 416.20999277
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)Nc1cc(ccc1)C)c1ccc(c2occc2)cc1
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCC1CCN(CC1)C(=O)c1ccc(cc1)c1ccco1
• InChI: InChI=1S/C26H28N2O3/c1-19-4-2-5-23(18-19)27-25(29)12-7-20-13-15-28(16-14-20)26(30)22-10-8-21(9-11-22)24-6-3-17-31-24/h2-6,8-11,17-18,20H,7,12-16H2,1H3,(H,27,29)
• InChIKey: UNUFCVZIXSZRLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[4-(furan-2-yl)benzoyl]piperidin-4-yl}-N-(3-methylphenyl)propanamide
• IUPAC Traditional name: 3-{1-[4-(furan-2-yl)benzoyl]piperidin-4-yl}-N-(3-methylphenyl)propanamide
• Synonyms: 3-{1-[4-(2-furyl)benzoyl]-4-piperidinyl}-N-(3-methylphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.218746
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.6327143
• LogD (pH = 7.4): 4.6327143
• Log P: 4.6327143
• Molar Refractivity: 123.3334 cm^3
• Polarizability: 47.54844 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.56
• LOG S: -7.41
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 6