3-(2H-1,3-benzodioxole-5-carbonyl)-1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidine

• ChemBase ID: 402435
• Molecular Formular: C24H25N3O4
• Molecular Mass: 419.473
• Monoisotopic Mass: 419.1845063
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CN1CC(C(=O)c2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CN1CCCC(C1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H25N3O4/c1-29-20-7-4-16(5-8-20)23-19(12-25-26-23)14-27-10-2-3-18(13-27)24(28)17-6-9-21-22(11-17)31-15-30-21/h4-9,11-12,18H,2-3,10,13-15H2,1H3,(H,25,26)
• InChIKey: KIDWAHSOZDQFTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxole-5-carbonyl)-1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidine
• IUPAC Traditional name: 3-(2H-1,3-benzodioxole-5-carbonyl)-1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidine
• Synonyms: 1,3-benzodioxol-5-yl(1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-piperidinyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.522962
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.170868
• LogD (pH = 7.4): 2.9409895
• Log P: 3.7007215
• Molar Refractivity: 117.3274 cm^3
• Polarizability: 46.39256 Å^3
• Polar Surface Area: 76.68 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: 3.87
• LOG S: -2.98
• Polar Surface Area: 76.68 Å^2
• Rotatable Bonds: 5