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

• ChemBase ID: 599643
• Molecular Formular: C25H26N4O5
• Molecular Mass: 462.49774
• Monoisotopic Mass: 462.19031995
• SMILES: N1(C(=O)Cn2ncc(c2)NC(=O)c2cc3c(OCO3)cc2)C(c2cc(OC)ccc2)CCCC1
• Canonical SMILES: COc1cccc(c1)C1CCCCN1C(=O)Cn1ncc(c1)NC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H26N4O5/c1-32-20-6-4-5-17(11-20)21-7-2-3-10-29(21)24(30)15-28-14-19(13-26-28)27-25(31)18-8-9-22-23(12-18)34-16-33-22/h4-6,8-9,11-14,21H,2-3,7,10,15-16H2,1H3,(H,27,31)
• InChIKey: YSCQLYXONWKOOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.531359
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.711535
• LogD (pH = 7.4): 2.7115514
• Log P: 2.7115521
• Molar Refractivity: 136.85 cm^3
• Polarizability: 47.723377 Å^3
• Polar Surface Area: 94.92 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: 2.74
• LOG S: -4.99
• Polar Surface Area: 94.92 Å^2
• Rotatable Bonds: 5