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

• ChemBase ID: 745590
• Molecular Formular: C25H30N4O4
• Molecular Mass: 450.5301
• Monoisotopic Mass: 450.22670546
• SMILES: c1(n(ncc1)C1CCN(CC1)CCC(c1oc(cc1)C)C)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: Cc1ccc(o1)C(CCN1CCC(CC1)n1nccc1NC(=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C25H30N4O4/c1-17(21-5-3-18(2)33-21)8-12-28-13-9-20(10-14-28)29-24(7-11-26-29)27-25(30)19-4-6-22-23(15-19)32-16-31-22/h3-7,11,15,17,20H,8-10,12-14,16H2,1-2H3,(H,27,30)
• InChIKey: YXUBFYDHFSJCCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.112373
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.655013E-4
• LogD (pH = 7.4): 1.6293164
• Log P: 3.1588976
• Molar Refractivity: 137.101 cm^3
• Polarizability: 47.66607 Å^3
• Polar Surface Area: 81.76 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: 3.42
• LOG S: -5.79
• Polar Surface Area: 81.76 Å^2
• Rotatable Bonds: 7