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

• ChemBase ID: 473808
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: n1c(cc(o1)CC1(CCN(Cc2n[nH]cc2)CC1)O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CC1(O)CCN(CC1)Cc1n[nH]cc1
• InChI: InChI=1S/C20H24N4O3/c1-26-17-4-2-3-15(11-17)19-12-18(27-23-19)13-20(25)6-9-24(10-7-20)14-16-5-8-21-22-16/h2-5,8,11-12,25H,6-7,9-10,13-14H2,1H3,(H,21,22)
• InChIKey: VCAOVSQPIWWABB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 103.4047 cm^3
• Polarizability: 40.407845 Å^3
• Polar Surface Area: 87.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.938128
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.21168514
• LogD (pH = 7.4): 1.3981247
• Log P: 1.4865105

供应商提供(Chembridge)

• Polar Surface Area: 87.41 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 2
• Log P: 1.14
• LOG S: -3.31