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

• ChemBase ID: 685284
• Molecular Formular: C23H24N4O3
• Molecular Mass: 404.46166
• Monoisotopic Mass: 404.18484065
• SMILES: C(=O)(c1c(n2ncnc2)cccc1)N1CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: O=C(c1ccccc1n1ncnc1)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H24N4O3/c1-23(12-17-7-8-20-21(11-17)30-16-29-20)9-4-10-26(13-23)22(28)18-5-2-3-6-19(18)27-15-24-14-25-27/h2-3,5-8,11,14-15H,4,9-10,12-13,16H2,1H3
• InChIKey: LYEOEJVUROPZSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.4653864
• LogD (pH = 7.4): 3.4654818
• Log P: 3.465483
• Molar Refractivity: 113.9402 cm^3
• Polarizability: 43.578506 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.93
• LOG S: -5.34
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 4