1-[(3-phenyl-1H-pyrazol-5-yl)methyl]-4-(pyridin-2-yl)piperidin-4-ol

• ChemBase ID: 466117
• Molecular Formular: C20H22N4O
• Molecular Mass: 334.41488
• Monoisotopic Mass: 334.17936134
• SMILES: n1c(cc([nH]1)CN1CCC(CC1)(c1ncccc1)O)c1ccccc1
• Canonical SMILES: OC1(CCN(CC1)Cc1[nH]nc(c1)c1ccccc1)c1ccccn1
• InChI: InChI=1S/C20H22N4O/c25-20(19-8-4-5-11-21-19)9-12-24(13-10-20)15-17-14-18(23-22-17)16-6-2-1-3-7-16/h1-8,11,14,25H,9-10,12-13,15H2,(H,22,23)
• InChIKey: JMNAVGCYSPNNQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-phenyl-1H-pyrazol-5-yl)methyl]-4-(pyridin-2-yl)piperidin-4-ol
• IUPAC Traditional name: 1-[(5-phenyl-2H-pyrazol-3-yl)methyl]-4-(pyridin-2-yl)piperidin-4-ol
• Synonyms: 1-[(3-phenyl-1H-pyrazol-5-yl)methyl]-4-(2-pyridinyl)-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.297459
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.2909742
• LogD (pH = 7.4): 1.9397025
• Log P: 2.3063827
• Molar Refractivity: 98.6274 cm^3
• Polarizability: 39.276375 Å^3
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.64
• LOG S: -4.23
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 4