2-[3-(4-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]pyridin-3-ol

• ChemBase ID: 766347
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: C(=O)(c1ncccc1O)N1CC(c2c(cn[nH]2)Cc2ccccc2)CCC1
• Canonical SMILES: Oc1cccnc1C(=O)N1CCCC(C1)c1[nH]ncc1Cc1ccccc1
• InChI: InChI=1S/C21H22N4O2/c26-18-9-4-10-22-20(18)21(27)25-11-5-8-16(14-25)19-17(13-23-24-19)12-15-6-2-1-3-7-15/h1-4,6-7,9-10,13,16,26H,5,8,11-12,14H2,(H,23,24)
• InChIKey: MBKPTFNKBBZZQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(4-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]pyridin-3-ol
• IUPAC Traditional name: 2-[3-(4-benzyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]pyridin-3-ol
• Synonyms: 2-{[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}pyridin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.52285
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3324447
• LogD (pH = 7.4): 3.099893
• Log P: 3.3366222
• Molar Refractivity: 104.4477 cm^3
• Polarizability: 39.11363 Å^3
• Polar Surface Area: 82.11 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: 2.85
• LOG S: -4.28
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 4