(1-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)(phenyl)methanol

• ChemBase ID: 556835
• Molecular Formular: C23H26FN3O2
• Molecular Mass: 395.4698432
• Monoisotopic Mass: 395.20090531
• SMILES: c1(c(c2c(cc(cc2)OC)F)n[nH]c1)CN1CCC(C(c2ccccc2)O)CC1
• Canonical SMILES: COc1ccc(c(c1)F)c1n[nH]cc1CN1CCC(CC1)C(c1ccccc1)O
• InChI: InChI=1S/C23H26FN3O2/c1-29-19-7-8-20(21(24)13-19)22-18(14-25-26-22)15-27-11-9-17(10-12-27)23(28)16-5-3-2-4-6-16/h2-8,13-14,17,23,28H,9-12,15H2,1H3,(H,25,26)
• InChIKey: DWBPXMFGWBUCNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)(phenyl)methanol
• IUPAC Traditional name: (1-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)(phenyl)methanol
• Synonyms: (1-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-piperidinyl)(phenyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.914258
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.181556
• LogD (pH = 7.4): 2.955571
• Log P: 3.7998335
• Molar Refractivity: 112.557 cm^3
• Polarizability: 44.151577 Å^3
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.5
• LOG S: -3.95
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 5