N-{1-[1-(2,3-difluorobenzoyl)piperidin-4-yl]-2-phenylethyl}-N,2-dimethylfuran-3-carboxamide

• ChemBase ID: 693684
• Molecular Formular: C27H28F2N2O3
• Molecular Mass: 466.5196264
• Monoisotopic Mass: 466.20679921
• SMILES: c1(C(=O)N(C(C2CCN(C(=O)c3c(c(F)ccc3)F)CC2)Cc2ccccc2)C)c(occ1)C
• Canonical SMILES: CN(C(=O)c1ccoc1C)C(C1CCN(CC1)C(=O)c1cccc(c1F)F)Cc1ccccc1
• InChI: InChI=1S/C27H28F2N2O3/c1-18-21(13-16-34-18)26(32)30(2)24(17-19-7-4-3-5-8-19)20-11-14-31(15-12-20)27(33)22-9-6-10-23(28)25(22)29/h3-10,13,16,20,24H,11-12,14-15,17H2,1-2H3
• InChIKey: WJFQBYZYTKRTAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(2,3-difluorobenzoyl)piperidin-4-yl]-2-phenylethyl}-N,2-dimethylfuran-3-carboxamide
• IUPAC Traditional name: N-{1-[1-(2,3-difluorobenzoyl)piperidin-4-yl]-2-phenylethyl}-N,2-dimethylfuran-3-carboxamide
• Synonyms: N-{1-[1-(2,3-difluorobenzoyl)-4-piperidinyl]-2-phenylethyl}-N,2-dimethyl-3-furamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.537826
• LogD (pH = 7.4): 4.537826
• Log P: 4.537826
• Molar Refractivity: 127.2743 cm^3
• Polarizability: 47.18348 Å^3
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.57
• LOG S: -5.58
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 6