2-({3-[(3,4-difluorophenyl)amino]piperidin-1-yl}methyl)-5-methoxypyridin-4-ol

• ChemBase ID: 474383
• Molecular Formular: C18H21F2N3O2
• Molecular Mass: 349.3750464
• Monoisotopic Mass: 349.16018337
• SMILES: N1(Cc2ncc(c(c2)O)OC)CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: COc1cnc(cc1O)CN1CCCC(C1)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H21F2N3O2/c1-25-18-9-21-14(8-17(18)24)11-23-6-2-3-13(10-23)22-12-4-5-15(19)16(20)7-12/h4-5,7-9,13,22H,2-3,6,10-11H2,1H3,(H,21,24)
• InChIKey: DSTJDPZQRISFQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({3-[(3,4-difluorophenyl)amino]piperidin-1-yl}methyl)-5-methoxypyridin-4-ol
• IUPAC Traditional name: 2-({3-[(3,4-difluorophenyl)amino]piperidin-1-yl}methyl)-5-methoxypyridin-4-ol
• Synonyms: 2-({3-[(3,4-difluorophenyl)amino]-1-piperidinyl}methyl)-5-methoxy-4-pyridinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.428211
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3502585
• LogD (pH = 7.4): 2.2821481
• Log P: 2.3426728
• Molar Refractivity: 92.2925 cm^3
• Polarizability: 34.512177 Å^3
• Polar Surface Area: 57.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.93
• LOG S: -1.53
• Polar Surface Area: 57.62 Å^2
• Rotatable Bonds: 5