N,2-dimethyl-N-(2-phenyl-1-{1-[2-(pyridin-4-ylsulfanyl)acetyl]piperidin-4-yl}ethyl)furan-3-carboxamide

• ChemBase ID: 532795
• Molecular Formular: C27H31N3O3S
• Molecular Mass: 477.61834
• Monoisotopic Mass: 477.20861287
• SMILES: c1(C(=O)N(C(C2CCN(C(=O)CSc3ccncc3)CC2)Cc2ccccc2)C)c(occ1)C
• Canonical SMILES: O=C(N1CCC(CC1)C(N(C(=O)c1ccoc1C)C)Cc1ccccc1)CSc1ccncc1
• InChI: InChI=1S/C27H31N3O3S/c1-20-24(12-17-33-20)27(32)29(2)25(18-21-6-4-3-5-7-21)22-10-15-30(16-11-22)26(31)19-34-23-8-13-28-14-9-23/h3-9,12-14,17,22,25H,10-11,15-16,18-19H2,1-2H3
• InChIKey: BIFVCYUDXDVIPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,2-dimethyl-N-(2-phenyl-1-{1-[2-(pyridin-4-ylsulfanyl)acetyl]piperidin-4-yl}ethyl)furan-3-carboxamide
• IUPAC Traditional name: N,2-dimethyl-N-(2-phenyl-1-{1-[2-(pyridin-4-ylsulfanyl)acetyl]piperidin-4-yl}ethyl)furan-3-carboxamide
• Synonyms: N,2-dimethyl-N-(2-phenyl-1-{1-[(4-pyridinylthio)acetyl]-4-piperidinyl}ethyl)-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.848217
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.070095
• LogD (pH = 7.4): 3.1705444
• Log P: 3.1720333
• Molar Refractivity: 136.4195 cm^3
• Polarizability: 52.026356 Å^3
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.73
• LOG S: -4.04
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 8