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

• ChemBase ID: 478784
• Molecular Formular: C23H23FN4O3
• Molecular Mass: 422.4521232
• Monoisotopic Mass: 422.17541884
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(F)ccc2)CC1)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: Fc1cccc(c1)CN1CCC(CC1)n1nccc1NC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H23FN4O3/c24-18-3-1-2-16(12-18)14-27-10-7-19(8-11-27)28-22(6-9-25-28)26-23(29)17-4-5-20-21(13-17)31-15-30-20/h1-6,9,12-13,19H,7-8,10-11,14-15H2,(H,26,29)
• InChIKey: PMKCXLBWZHYJDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.1123495
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.62618107
• LogD (pH = 7.4): 2.391063
• Log P: 3.0994964
• Molar Refractivity: 125.7952 cm^3
• Polarizability: 43.254536 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: 2.8
• LOG S: -4.77
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 5