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

• ChemBase ID: 649704
• Molecular Formular: C25H28N4O3
• Molecular Mass: 432.51482
• Monoisotopic Mass: 432.21614078
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(cc1)CC)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: CCc1ccc(cc1)CN1CCC(CC1)n1nccc1NC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H28N4O3/c1-2-18-3-5-19(6-4-18)16-28-13-10-21(11-14-28)29-24(9-12-26-29)27-25(30)20-7-8-22-23(15-20)32-17-31-22/h3-9,12,15,21H,2,10-11,13-14,16-17H2,1H3,(H,27,30)
• InChIKey: YHPZQUVOXGJHRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.112362
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9010602
• LogD (pH = 7.4): 2.611242
• Log P: 3.9147844
• Molar Refractivity: 135.221 cm^3
• Polarizability: 47.172653 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.69
• LOG S: -5.31
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 5