2-(4-hydroxypiperidin-1-yl)-1-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 454433
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)CN2CCC(CC2)O)CC1)c1cc(ccc1)C
• Canonical SMILES: OC1CCN(CC1)CC(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)C
• InChI: InChI=1S/C22H30N4O2/c1-16-3-2-4-18(13-16)20-14-23-24-22(20)17-5-11-26(12-6-17)21(28)15-25-9-7-19(27)8-10-25/h2-4,13-14,17,19,27H,5-12,15H2,1H3,(H,23,24)
• InChIKey: TXDHOWNRLSISHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-hydroxypiperidin-1-yl)-1-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(4-hydroxypiperidin-1-yl)-1-{4-[4-(3-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}ethanone
• Synonyms: 1-(2-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.237156
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.70711285
• LogD (pH = 7.4): 0.89486116
• Log P: 1.2046893
• Molar Refractivity: 112.0175 cm^3
• Polarizability: 43.850273 Å^3
• Polar Surface Area: 72.46 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: 2.19
• LOG S: -3.86
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 4