3-{4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}phenol

• ChemBase ID: 686410
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)c2cc(O)ccc2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)c1cccc(c1)O
• InChI: InChI=1S/C22H23N3O3/c1-28-19-7-3-4-16(13-19)20-14-23-24-21(20)15-8-10-25(11-9-15)22(27)17-5-2-6-18(26)12-17/h2-7,12-15,26H,8-11H2,1H3,(H,23,24)
• InChIKey: PQLZQNINWQYBQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.81841
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8743744
• LogD (pH = 7.4): 2.8584905
• Log P: 2.8746476
• Molar Refractivity: 108.9376 cm^3
• Polarizability: 42.111492 Å^3
• Polar Surface Area: 78.45 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: 2.45
• LOG S: -3.46
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 4