N-(2,4-difluorophenyl)-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide

• ChemBase ID: 614008
• Molecular Formular: C18H19F2N3O2
• Molecular Mass: 347.3591664
• Monoisotopic Mass: 347.1445333
• SMILES: C(=O)(N1CCC(CC1)OCc1cnccc1)Nc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)NC(=O)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C18H19F2N3O2/c19-14-3-4-17(16(20)10-14)22-18(24)23-8-5-15(6-9-23)25-12-13-2-1-7-21-11-13/h1-4,7,10-11,15H,5-6,8-9,12H2,(H,22,24)
• InChIKey: ZLHMYYDYXVSFSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-difluorophenyl)-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide
• IUPAC Traditional name: N-(2,4-difluorophenyl)-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide
• Synonyms: N-(2,4-difluorophenyl)-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.529429
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.018004
• LogD (pH = 7.4): 2.0772974
• Log P: 2.0781534
• Molar Refractivity: 90.7551 cm^3
• Polarizability: 33.614628 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.8
• LOG S: -1.97
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4