4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-ol

• ChemBase ID: 642048
• Molecular Formular: C23H30N4O3
• Molecular Mass: 410.5093
• Monoisotopic Mass: 410.23179084
• SMILES: n1(ncc(c1)CN1CCC(Cc2cc(no2)c2cc(OC)ccc2)(CC1)O)C(C)C
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CC1(O)CCN(CC1)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C23H30N4O3/c1-17(2)27-16-18(14-24-27)15-26-9-7-23(28,8-10-26)13-21-12-22(25-30-21)19-5-4-6-20(11-19)29-3/h4-6,11-12,14,16-17,28H,7-10,13,15H2,1-3H3
• InChIKey: VUZLQAALEHKSES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-ol
• IUPAC Traditional name: 1-[(1-isopropylpyrazol-4-yl)methyl]-4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}piperidin-4-ol
• Synonyms: 1-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-4-{[3-(3-methoxyphenyl)-5-isoxazolyl]methyl}-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.293374
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.35149723
• LogD (pH = 7.4): 1.9712118
• Log P: 2.3020978
• Molar Refractivity: 128.3103 cm^3
• Polarizability: 45.85155 Å^3
• Polar Surface Area: 76.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.99
• LOG S: -4.79
• Polar Surface Area: 76.55 Å^2
• Rotatable Bonds: 5