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

• ChemBase ID: 329121
• Molecular Formular: C25H28N4O4
• Molecular Mass: 448.51422
• Monoisotopic Mass: 448.2110554
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(c(cc2)OC)C)CC1)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccc(cc1C)CN1CCC(CC1)n1nccc1NC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H28N4O4/c1-17-13-18(3-5-21(17)31-2)15-28-11-8-20(9-12-28)29-24(7-10-26-29)27-25(30)19-4-6-22-23(14-19)33-16-32-22/h3-7,10,13-14,20H,8-9,11-12,15-16H2,1-2H3,(H,27,30)
• InChIKey: GPCVVOWIYPIBDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.112355
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.45869824
• LogD (pH = 7.4): 2.2142107
• Log P: 3.3125446
• Molar Refractivity: 137.0832 cm^3
• Polarizability: 47.858406 Å^3
• Polar Surface Area: 77.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.08
• LOG S: -4.96
• Polar Surface Area: 77.85 Å^2
• Rotatable Bonds: 5