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

• ChemBase ID: 546935
• Molecular Formular: C25H28N4O4
• Molecular Mass: 448.51422
• Monoisotopic Mass: 448.2110554
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(OCC)ccc2)CC1)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: CCOc1cccc(c1)CN1CCC(CC1)n1nccc1NC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H28N4O4/c1-2-31-21-5-3-4-18(14-21)16-28-12-9-20(10-13-28)29-24(8-11-26-29)27-25(30)19-6-7-22-23(15-19)33-17-32-22/h3-8,11,14-15,20H,2,9-10,12-13,16-17H2,1H3,(H,27,30)
• InChIKey: IHASRGHBZYIXNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.112353
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.4039881
• LogD (pH = 7.4): 2.1732411
• Log P: 3.155931
• Molar Refractivity: 136.7906 cm^3
• Polarizability: 47.93359 Å^3
• Polar Surface Area: 77.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.11
• LOG S: -4.88
• Polar Surface Area: 77.85 Å^2
• Rotatable Bonds: 5