N-[2-(2,4-difluorophenyl)-1-{1-[(2,5-difluorophenyl)methyl]piperidin-4-yl}ethyl]-N-methylfuran-2-carboxamide

• ChemBase ID: 453962
• Molecular Formular: C26H26F4N2O2
• Molecular Mass: 474.4904528
• Monoisotopic Mass: 474.19304096
• SMILES: C(=O)(N(C(Cc1c(cc(cc1)F)F)C1CCN(Cc2c(ccc(c2)F)F)CC1)C)c1occc1
• Canonical SMILES: Fc1ccc(c(c1)F)CC(N(C(=O)c1ccco1)C)C1CCN(CC1)Cc1cc(F)ccc1F
• InChI: InChI=1S/C26H26F4N2O2/c1-31(26(33)25-3-2-12-34-25)24(14-18-4-5-21(28)15-23(18)30)17-8-10-32(11-9-17)16-19-13-20(27)6-7-22(19)29/h2-7,12-13,15,17,24H,8-11,14,16H2,1H3
• InChIKey: CZTBABKTNDPGEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,4-difluorophenyl)-1-{1-[(2,5-difluorophenyl)methyl]piperidin-4-yl}ethyl]-N-methylfuran-2-carboxamide
• IUPAC Traditional name: N-[2-(2,4-difluorophenyl)-1-{1-[(2,5-difluorophenyl)methyl]piperidin-4-yl}ethyl]-N-methylfuran-2-carboxamide
• Synonyms: N-[1-[1-(2,5-difluorobenzyl)-4-piperidinyl]-2-(2,4-difluorophenyl)ethyl]-N-methyl-2-furamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3313463
• LogD (pH = 7.4): 4.905916
• Log P: 5.187074
• Molar Refractivity: 122.1058 cm^3
• Polarizability: 45.363754 Å^3
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.69
• LOG S: -5.52
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 7