2-[3-({3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}methyl)phenoxy]acetic acid

• ChemBase ID: 453465
• Molecular Formular: C22H25F2NO3
• Molecular Mass: 389.4356064
• Monoisotopic Mass: 389.18025011
• SMILES: N1(Cc2cc(OCC(=O)O)ccc2)CC(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: OC(=O)COc1cccc(c1)CN1CCCC(C1)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C22H25F2NO3/c23-20-9-8-16(12-21(20)24)6-7-17-4-2-10-25(13-17)14-18-3-1-5-19(11-18)28-15-22(26)27/h1,3,5,8-9,11-12,17H,2,4,6-7,10,13-15H2,(H,26,27)
• InChIKey: YBHWTONXWGDMGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-({3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}methyl)phenoxy]acetic acid
• IUPAC Traditional name: 3-({3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}methyl)phenoxyacetic acid
• Synonyms: [3-({3-[2-(3,4-difluorophenyl)ethyl]-1-piperidinyl}methyl)phenoxy]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.391899
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.025317
• LogD (pH = 7.4): 2.0216506
• Log P: 2.0270493
• Molar Refractivity: 103.4919 cm^3
• Polarizability: 39.590935 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.36
• LOG S: -7.83
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 8