2-(1-{[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)-1,3-benzoxazole

• ChemBase ID: 330964
• Molecular Formular: C23H22N4O3
• Molecular Mass: 402.44578
• Monoisotopic Mass: 402.16919058
• SMILES: c1(nc2c(o1)cccc2)C1CN(Cc2c(n[nH]c2)c2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: C1CN(Cc2c[nH]nc2c2ccc3c(c2)OCO3)CC(C1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C23H22N4O3/c1-2-6-19-18(5-1)25-23(30-19)16-4-3-9-27(12-16)13-17-11-24-26-22(17)15-7-8-20-21(10-15)29-14-28-20/h1-2,5-8,10-11,16H,3-4,9,12-14H2,(H,24,26)
• InChIKey: JVLZDTIQEXJJHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.477521
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.52735364
• LogD (pH = 7.4): 2.0771997
• Log P: 3.7704296
• Molar Refractivity: 111.5672 cm^3
• Polarizability: 45.413464 Å^3
• Polar Surface Area: 76.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.24
• LOG S: -3.75
• Polar Surface Area: 76.41 Å^2
• Rotatable Bonds: 4