N-(1-{1-[(4-acetamidophenyl)methyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methylfuran-2-carboxamide

• ChemBase ID: 781567
• Molecular Formular: C29H35N3O4
• Molecular Mass: 489.6059
• Monoisotopic Mass: 489.26275662
• SMILES: C(=O)(N(C(Cc1cc(OC)ccc1)C1CCN(Cc2ccc(NC(=O)C)cc2)CC1)C)c1occc1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccco1)C)C1CCN(CC1)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C29H35N3O4/c1-21(33)30-25-11-9-22(10-12-25)20-32-15-13-24(14-16-32)27(19-23-6-4-7-26(18-23)35-3)31(2)29(34)28-8-5-17-36-28/h4-12,17-18,24,27H,13-16,19-20H2,1-3H3,(H,30,33)
• InChIKey: CUXAXJHBGHRKAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[(4-acetamidophenyl)methyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methylfuran-2-carboxamide
• IUPAC Traditional name: N-(1-{1-[(4-acetamidophenyl)methyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methylfuran-2-carboxamide
• Synonyms: N-[1-{1-[4-(acetylamino)benzyl]-4-piperidinyl}-2-(3-methoxyphenyl)ethyl]-N-methyl-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.355079
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7065052
• LogD (pH = 7.4): 2.4257395
• Log P: 3.6963053
• Molar Refractivity: 142.5664 cm^3
• Polarizability: 53.984467 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.06
• LOG S: -4.93
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 8