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

• ChemBase ID: 738344
• Molecular Formular: C27H30FN3O3S
• Molecular Mass: 495.6088032
• Monoisotopic Mass: 495.19919106
• SMILES: c1(C(=O)N(C(Cc2c(F)cccc2)C2CCN(C(=O)CSc3ncccc3)CC2)C)c(occ1)C
• Canonical SMILES: O=C(N1CCC(CC1)C(N(C(=O)c1ccoc1C)C)Cc1ccccc1F)CSc1ccccn1
• InChI: InChI=1S/C27H30FN3O3S/c1-19-22(12-16-34-19)27(33)30(2)24(17-21-7-3-4-8-23(21)28)20-10-14-31(15-11-20)26(32)18-35-25-9-5-6-13-29-25/h3-9,12-13,16,20,24H,10-11,14-15,17-18H2,1-2H3
• InChIKey: HDNKBKOXKCVERR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 51.717873 Å^3
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 18.791613
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9063454
• LogD (pH = 7.4): 3.9091568
• Log P: 3.9091928
• Molar Refractivity: 136.9494 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 8
• H Acceptors: 4
• H Donor: 0
• Log P: 3.28
• LOG S: -5.17