N-[2-(2,4-difluorophenyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide

• ChemBase ID: 422317
• Molecular Formular: C25H27F2N3O2
• Molecular Mass: 439.4975864
• Monoisotopic Mass: 439.20713356
• SMILES: C(=O)(N(C(Cc1c(cc(cc1)F)F)C1CCN(Cc2cnccc2)CC1)C)c1occc1
• Canonical SMILES: Fc1ccc(c(c1)F)CC(N(C(=O)c1ccco1)C)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C25H27F2N3O2/c1-29(25(31)24-5-3-13-32-24)23(14-20-6-7-21(26)15-22(20)27)19-8-11-30(12-9-19)17-18-4-2-10-28-16-18/h2-7,10,13,15-16,19,23H,8-9,11-12,14,17H2,1H3
• InChIKey: BKMVRENEIQCQFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,4-difluorophenyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide
• IUPAC Traditional name: N-[2-(2,4-difluorophenyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide
• Synonyms: N-{2-(2,4-difluorophenyl)-1-[1-(3-pyridinylmethyl)-4-piperidinyl]ethyl}-N-methyl-2-furamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0135558
• LogD (pH = 7.4): 2.787591
• Log P: 3.6839976
• Molar Refractivity: 119.5161 cm^3
• Polarizability: 45.032337 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.91
• LOG S: -4.03
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 7