3-(1-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-2-yl)pyridine

• ChemBase ID: 585493
• Molecular Formular: C23H25N3O4
• Molecular Mass: 407.4623
• Monoisotopic Mass: 407.1845063
• SMILES: n1c(c(oc1c1cc2c(c(c1)OC)OCO2)C)CN1C(c2cnccc2)CCCC1
• Canonical SMILES: COc1cc(cc2c1OCO2)c1nc(c(o1)C)CN1CCCCC1c1cccnc1
• InChI: InChI=1S/C23H25N3O4/c1-15-18(13-26-9-4-3-7-19(26)16-6-5-8-24-12-16)25-23(30-15)17-10-20(27-2)22-21(11-17)28-14-29-22/h5-6,8,10-12,19H,3-4,7,9,13-14H2,1-2H3
• InChIKey: VKACBXYGVDOHSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-2-yl)pyridine
• IUPAC Traditional name: 3-(1-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-2-yl)pyridine
• Synonyms: 3-(1-{[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-piperidinyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.1302316
• LogD (pH = 7.4): 2.7335777
• Log P: 3.0448334
• Molar Refractivity: 121.5372 cm^3
• Polarizability: 43.869583 Å^3
• Polar Surface Area: 69.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.1
• LOG S: -2.54
• Polar Surface Area: 69.85 Å^2
• Rotatable Bonds: 4