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

• ChemBase ID: 545196
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: c1(n(ccn1)C(C)C)C1CCN(C(=O)Nc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1C(C)C)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H24N4O3/c1-13(2)23-10-7-20-18(23)14-5-8-22(9-6-14)19(24)21-15-3-4-16-17(11-15)26-12-25-16/h3-4,7,10-11,13-14H,5-6,8-9,12H2,1-2H3,(H,21,24)
• InChIKey: NFNOSHONLUXGTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-4-(1-isopropylimidazol-2-yl)piperidine-1-carboxamide
• Synonyms: N-1,3-benzodioxol-5-yl-4-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.485909
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5504205
• LogD (pH = 7.4): 2.1902866
• Log P: 2.2193522
• Molar Refractivity: 98.4138 cm^3
• Polarizability: 37.317863 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.13
• LOG S: -3.62
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 3