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

• ChemBase ID: 778237
• Molecular Formular: C24H26N4O3
• Molecular Mass: 418.48824
• Monoisotopic Mass: 418.20049071
• SMILES: c1(n(ncc1)C1CCN(Cc2c(C)cccc2)CC1)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)Nc1ccnn1C1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C24H26N4O3/c1-17-4-2-3-5-19(17)15-27-12-9-20(10-13-27)28-23(8-11-25-28)26-24(29)18-6-7-21-22(14-18)31-16-30-21/h2-8,11,14,20H,9-10,12-13,15-16H2,1H3,(H,26,29)
• InChIKey: SSAHYAUFYKIPQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.112376
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.2922647
• LogD (pH = 7.4): 1.9059454
• Log P: 3.4702158
• Molar Refractivity: 130.62 cm^3
• Polarizability: 45.333027 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: 3.11
• LOG S: -4.67
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 5