N-(1-{1-[(2-chlorophenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 585126
• Molecular Formular: C23H23ClN4O3
• Molecular Mass: 438.90672
• Monoisotopic Mass: 438.1458683
• SMILES: c1(n(ncc1)C1CCN(Cc2c(Cl)cccc2)CC1)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)Nc1ccnn1C1CCN(CC1)Cc1ccccc1Cl
• InChI: InChI=1S/C23H23ClN4O3/c24-19-4-2-1-3-17(19)14-27-11-8-18(9-12-27)28-22(7-10-25-28)26-23(29)16-5-6-20-21(13-16)31-15-30-20/h1-7,10,13,18H,8-9,11-12,14-15H2,(H,26,29)
• InChIKey: ZQRRPWLRRGPITB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[(2-chlorophenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-(2-{1-[(2-chlorophenyl)methyl]piperidin-4-yl}pyrazol-3-yl)-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-{1-[1-(2-chlorobenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.112348
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2333688
• LogD (pH = 7.4): 2.9752846
• Log P: 3.5608392
• Molar Refractivity: 130.3836 cm^3
• Polarizability: 45.455173 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.37
• LOG S: -4.83
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 5