3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[4-(1H-pyrazol-3-yl)benzoyl]piperidine

• ChemBase ID: 555949
• Molecular Formular: C24H25N3O3
• Molecular Mass: 403.4736
• Monoisotopic Mass: 403.18959168
• SMILES: N1(C(=O)c2ccc(c3n[nH]cc3)cc2)CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cc1)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H25N3O3/c1-24(14-17-3-8-21-22(13-17)30-16-29-21)10-2-12-27(15-24)23(28)19-6-4-18(5-7-19)20-9-11-25-26-20/h3-9,11,13H,2,10,12,14-16H2,1H3,(H,25,26)
• InChIKey: VBJWOFXLUBRLCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[4-(1H-pyrazol-3-yl)benzoyl]piperidine
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[4-(1H-pyrazol-3-yl)benzoyl]piperidine
• Synonyms: 3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[4-(1H-pyrazol-3-yl)benzoyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.759271
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.403295
• LogD (pH = 7.4): 4.403442
• Log P: 4.403444
• Molar Refractivity: 114.856 cm^3
• Polarizability: 45.13652 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.72
• LOG S: -6.04
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 4