1-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]-4-(pyridin-2-yl)piperidin-4-ol

• ChemBase ID: 367564
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)N1CCC(CC1)(c1ncccc1)O
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1)N1CCC(CC1)(O)c1ccccn1
• InChI: InChI=1S/C21H22N4O3/c26-20(18-14-16(23-24-18)15-28-17-6-2-1-3-7-17)25-12-9-21(27,10-13-25)19-8-4-5-11-22-19/h1-8,11,14,27H,9-10,12-13,15H2,(H,23,24)
• InChIKey: MNMMKNSREIDCKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.083677
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.541816
• LogD (pH = 7.4): 1.581139
• Log P: 1.5825548
• Molar Refractivity: 104.8961 cm^3
• Polarizability: 39.888966 Å^3
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.5
• LOG S: -5.54
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 5