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

• ChemBase ID: 534208
• Molecular Formular: C22H25FN4O2
• Molecular Mass: 396.4579032
• Monoisotopic Mass: 396.19615428
• SMILES: c1(c(c2c(cc(cc2)OC)F)n[nH]c1)CN1CCC(C(c2ncccc2)O)CC1
• Canonical SMILES: COc1ccc(c(c1)F)c1n[nH]cc1CN1CCC(CC1)C(c1ccccn1)O
• InChI: InChI=1S/C22H25FN4O2/c1-29-17-5-6-18(19(23)12-17)21-16(13-25-26-21)14-27-10-7-15(8-11-27)22(28)20-4-2-3-9-24-20/h2-6,9,12-13,15,22,28H,7-8,10-11,14H2,1H3,(H,25,26)
• InChIKey: POFCKSGHOVJTGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.46542
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.31372613
• LogD (pH = 7.4): 2.1085215
• Log P: 2.8158221
• Molar Refractivity: 109.953 cm^3
• Polarizability: 43.250336 Å^3
• Polar Surface Area: 74.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.0
• LOG S: -3.54
• Polar Surface Area: 74.27 Å^2
• Rotatable Bonds: 5