1-(2H-1,3-benzodioxole-5-carbonyl)-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 609350
• Molecular Formular: C18H19N3O5
• Molecular Mass: 357.36056
• Monoisotopic Mass: 357.13247072
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(C(=O)c2cc3c(OCO3)cc2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1ccc2c(c1)OCO2)n1ccnc1C
• InChI: InChI=1S/C18H19N3O5/c1-12-19-6-9-21(12)18(17(23)24)4-7-20(8-5-18)16(22)13-2-3-14-15(10-13)26-11-25-14/h2-3,6,9-10H,4-5,7-8,11H2,1H3,(H,23,24)
• InChIKey: MKYBKWYYJOYEEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxole-5-carbonyl)-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(2H-1,3-benzodioxole-5-carbonyl)-4-(2-methylimidazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-(1,3-benzodioxol-5-ylcarbonyl)-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2386644
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.669
• LogD (pH = 7.4): -1.0100627
• Log P: -0.66100067
• Molar Refractivity: 90.6343 cm^3
• Polarizability: 34.738514 Å^3
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.3
• LOG S: -2.86
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 3