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

• ChemBase ID: 853711
• Molecular Formular: C24H30N4O3
• Molecular Mass: 422.52
• Monoisotopic Mass: 422.23179084
• SMILES: n1c(cc(o1)CC1(CCN(Cc2cnc(nc2)CCC)CC1)O)c1cc(OC)ccc1
• Canonical SMILES: CCCc1ncc(cn1)CN1CCC(CC1)(O)Cc1onc(c1)c1cccc(c1)OC
• InChI: InChI=1S/C24H30N4O3/c1-3-5-23-25-15-18(16-26-23)17-28-10-8-24(29,9-11-28)14-21-13-22(27-31-21)19-6-4-7-20(12-19)30-2/h4,6-7,12-13,15-16,29H,3,5,8-11,14,17H2,1-2H3
• InChIKey: LBCMGDNNVFWBDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-1-[(2-propylpyrimidin-5-yl)methyl]piperidin-4-ol
• IUPAC Traditional name: 4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-1-[(2-propylpyrimidin-5-yl)methyl]piperidin-4-ol
• Synonyms: 4-{[3-(3-methoxyphenyl)-5-isoxazolyl]methyl}-1-[(2-propyl-5-pyrimidinyl)methyl]-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.293373
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.9831568
• LogD (pH = 7.4): 2.4752212
• Log P: 2.6881342
• Molar Refractivity: 120.7561 cm^3
• Polarizability: 47.259018 Å^3
• Polar Surface Area: 84.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.14
• LOG S: -4.8
• Polar Surface Area: 84.51 Å^2
• Rotatable Bonds: 5