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

• ChemBase ID: 520784
• Molecular Formular: C24H26N2O5
• Molecular Mass: 422.47364
• Monoisotopic Mass: 422.18417194
• SMILES: n1c(cc(o1)CC1(CCN(Cc2c3OCOc3ccc2)CC1)O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CC1(O)CCN(CC1)Cc1cccc2c1OCO2
• InChI: InChI=1S/C24H26N2O5/c1-28-19-6-2-4-17(12-19)21-13-20(31-25-21)14-24(27)8-10-26(11-9-24)15-18-5-3-7-22-23(18)30-16-29-22/h2-7,12-13,27H,8-11,14-16H2,1H3
• InChIKey: NWUYPIGDAYWNEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.293374
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.7556275
• LogD (pH = 7.4): 2.3831892
• Log P: 2.7240882
• Molar Refractivity: 116.0064 cm^3
• Polarizability: 46.062534 Å^3
• Polar Surface Area: 77.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.61
• LOG S: -4.12
• Polar Surface Area: 77.19 Å^2
• Rotatable Bonds: 5