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

• ChemBase ID: 334909
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: c1(c(n[nH]c1)c1cc2c(OCO2)cc1)CN1CCC(CC1)c1ccncc1
• Canonical SMILES: n1ccc(cc1)C1CCN(CC1)Cc1c[nH]nc1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H22N4O2/c1-2-19-20(27-14-26-19)11-17(1)21-18(12-23-24-21)13-25-9-5-16(6-10-25)15-3-7-22-8-4-15/h1-4,7-8,11-12,16H,5-6,9-10,13-14H2,(H,23,24)
• InChIKey: XAXZFBFGIMMBKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.477524
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.2908651
• LogD (pH = 7.4): 1.5004588
• Log P: 2.9286525
• Molar Refractivity: 103.4479 cm^3
• Polarizability: 41.01517 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: 2.55
• LOG S: -2.97
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 4