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

• ChemBase ID: 501491
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: c1(c(n[nH]c1)c1cc2c(OCO2)cc1)CN1C(c2cnccc2)CCCC1
• Canonical SMILES: C1CCN(C(C1)c1cccnc1)Cc1c[nH]nc1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H22N4O2/c1-2-9-25(18(5-1)16-4-3-8-22-11-16)13-17-12-23-24-21(17)15-6-7-19-20(10-15)27-14-26-19/h3-4,6-8,10-12,18H,1-2,5,9,13-14H2,(H,23,24)
• InChIKey: REZFCGOUUUYUCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.477311
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5719104
• LogD (pH = 7.4): 2.3438196
• Log P: 3.2920697
• Molar Refractivity: 103.0871 cm^3
• Polarizability: 41.091644 Å^3
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.9
• LOG S: -2.59
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 4