N-(2H-1,3-benzodioxol-5-yl)-4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidine-1-carboxamide

• ChemBase ID: 862228
• Molecular Formular: C18H22N4O4
• Molecular Mass: 358.39168
• Monoisotopic Mass: 358.1641052
• SMILES: c1(n(ccn1)C)C(C1CCN(C(=O)Nc2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O=C(N1CCC(CC1)C(c1nccn1C)O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H22N4O4/c1-21-9-6-19-17(21)16(23)12-4-7-22(8-5-12)18(24)20-13-2-3-14-15(10-13)26-11-25-14/h2-3,6,9-10,12,16,23H,4-5,7-8,11H2,1H3,(H,20,24)
• InChIKey: NBHUVHNTETXBHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidine-1-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-4-[hydroxy(1-methylimidazol-2-yl)methyl]piperidine-1-carboxamide
• Synonyms: N-1,3-benzodioxol-5-yl-4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.099232
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.47856757
• LogD (pH = 7.4): 0.8334286
• Log P: 0.8414585
• Molar Refractivity: 95.2367 cm^3
• Polarizability: 36.134476 Å^3
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.89
• LOG S: -2.57
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 3