(1-{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)(pyridin-3-yl)methanol

• ChemBase ID: 551594
• Molecular Formular: C21H22F2N4O
• Molecular Mass: 384.4223864
• Monoisotopic Mass: 384.17616778
• SMILES: c1(c(c2c(cc(cc2)F)F)n[nH]c1)CN1CCC(C(c2cnccc2)O)CC1
• Canonical SMILES: Fc1ccc(c(c1)F)c1n[nH]cc1CN1CCC(CC1)C(c1cccnc1)O
• InChI: InChI=1S/C21H22F2N4O/c22-17-3-4-18(19(23)10-17)20-16(12-25-26-20)13-27-8-5-14(6-9-27)21(28)15-2-1-7-24-11-15/h1-4,7,10-12,14,21,28H,5-6,8-9,13H2,(H,25,26)
• InChIKey: NQLOICPBARVPAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)(pyridin-3-yl)methanol
• IUPAC Traditional name: (1-{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)(pyridin-3-yl)methanol
• Synonyms: (1-{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}-4-piperidinyl)(3-pyridinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.770152
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.37183666
• LogD (pH = 7.4): 2.1713684
• Log P: 2.8825343
• Molar Refractivity: 104.1533 cm^3
• Polarizability: 40.392853 Å^3
• Polar Surface Area: 65.04 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: 2.1
• LOG S: -3.81
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 5