1-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-ol

• ChemBase ID: 386795
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: c1(c(n[nH]c1)c1cc2c(cc(cc2)OC)cc1)CN1CCC(CC1)O
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)c1n[nH]cc1CN1CCC(CC1)O
• InChI: InChI=1S/C20H23N3O2/c1-25-19-5-4-14-10-16(3-2-15(14)11-19)20-17(12-21-22-20)13-23-8-6-18(24)7-9-23/h2-5,10-12,18,24H,6-9,13H2,1H3,(H,21,22)
• InChIKey: SYWSGLKMDBHDRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-ol
• IUPAC Traditional name: 1-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-ol
• Synonyms: 1-{[3-(6-methoxy-2-naphthyl)-1H-pyrazol-4-yl]methyl}-4-piperidinol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.07
• LOG S: -2.73
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 2

JChem

• Molar Refractivity: 99.69 cm^3
• Polarizability: 40.637802 Å^3
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.384187
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.53898454
• LogD (pH = 7.4): 1.1961606
• Log P: 2.4017673