2-{1-[5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]piperidin-3-yl}propan-2-ol

• ChemBase ID: 393878
• Molecular Formular: C19H24FN3O3
• Molecular Mass: 361.4105632
• Monoisotopic Mass: 361.18016986
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)N1CC(C(O)(C)C)CCC1
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)N1CCCC(C1)C(O)(C)C
• InChI: InChI=1S/C19H24FN3O3/c1-19(2,25)13-5-4-8-23(11-13)18(24)17-10-15(21-22-17)12-26-16-7-3-6-14(20)9-16/h3,6-7,9-10,13,25H,4-5,8,11-12H2,1-2H3,(H,21,22)
• InChIKey: RBXZWFKOLNABER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]piperidin-3-yl}propan-2-ol
• IUPAC Traditional name: 2-{1-[5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]piperidin-3-yl}propan-2-ol
• Synonyms: 2-[1-({5-[(3-fluorophenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)piperidin-3-yl]propan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.08373
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.108134
• LogD (pH = 7.4): 2.1072695
• Log P: 2.1081462
• Molar Refractivity: 96.9154 cm^3
• Polarizability: 36.427963 Å^3
• Polar Surface Area: 78.45 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: 0.49
• LOG S: -2.25
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 5