3-(2H-1,3-benzodioxole-5-carbonyl)-1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]piperidine

• ChemBase ID: 394483
• Molecular Formular: C22H21N3O5
• Molecular Mass: 407.41924
• Monoisotopic Mass: 407.14812079
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N1CC(C(=O)c2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N1CCCC(C1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H21N3O5/c1-13-4-6-18(30-13)16-10-17(24-23-16)22(27)25-8-2-3-15(11-25)21(26)14-5-7-19-20(9-14)29-12-28-19/h4-7,9-10,15H,2-3,8,11-12H2,1H3,(H,23,24)
• InChIKey: XQHQLXUXMMVVFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxole-5-carbonyl)-1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]piperidine
• IUPAC Traditional name: 3-(2H-1,3-benzodioxole-5-carbonyl)-1-[5-(5-methylfuran-2-yl)-2H-pyrazole-3-carbonyl]piperidine
• Synonyms: 1,3-benzodioxol-5-yl(1-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}-3-piperidinyl)methanone

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 2.3945074
• LogD (pH = 7.4): 2.372467
• Log P: 2.3947976
• Molar Refractivity: 108.6114 cm^3
• Polarizability: 42.024662 Å^3
• Polar Surface Area: 97.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 8.666346
• H Acceptors: 5
• H Donor: 1

供应商提供(Chembridge)

• Log P: 3.48
• LOG S: -5.01
• Polar Surface Area: 97.66 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 1