3-(2H-1,3-benzodioxole-5-carbonyl)-1-[2-(1H-imidazol-2-yl)benzoyl]piperidine

• ChemBase ID: 398529
• Molecular Formular: C23H21N3O4
• Molecular Mass: 403.43054
• Monoisotopic Mass: 403.15320617
• SMILES: C(=O)(N1CC(C(=O)c2cc3c(OCO3)cc2)CCC1)c1c(c2ncc[nH]2)cccc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)C1CCCN(C1)C(=O)c1ccccc1c1[nH]ccn1
• InChI: InChI=1S/C23H21N3O4/c27-21(15-7-8-19-20(12-15)30-14-29-19)16-4-3-11-26(13-16)23(28)18-6-2-1-5-17(18)22-24-9-10-25-22/h1-2,5-10,12,16H,3-4,11,13-14H2,(H,24,25)
• InChIKey: SRDBXSKOQMRQHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.354463
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2184021
• LogD (pH = 7.4): 2.765089
• Log P: 2.784029
• Molar Refractivity: 120.7981 cm^3
• Polarizability: 42.679623 Å^3
• Polar Surface Area: 84.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.77
• LOG S: -4.08
• Polar Surface Area: 84.52 Å^2
• Rotatable Bonds: 4