N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(1H-imidazol-2-yl)benzoyl]piperidin-3-amine

• ChemBase ID: 390830
• Molecular Formular: C23H24N4O3
• Molecular Mass: 404.46166
• Monoisotopic Mass: 404.18484065
• SMILES: C(=O)(N1CC(Nc2cc3c(OCCO3)cc2)CCC1)c1c(c2ncc[nH]2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1ncc[nH]1)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H24N4O3/c28-23(19-6-2-1-5-18(19)22-24-9-10-25-22)27-11-3-4-17(15-27)26-16-7-8-20-21(14-16)30-13-12-29-20/h1-2,5-10,14,17,26H,3-4,11-13,15H2,(H,24,25)
• InChIKey: RHTDVDHNLFJGBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(1H-imidazol-2-yl)benzoyl]piperidin-3-amine
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(1H-imidazol-2-yl)benzoyl]piperidin-3-amine
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(1H-imidazol-2-yl)benzoyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.354464
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6919287
• LogD (pH = 7.4): 2.4091203
• Log P: 2.4307346
• Molar Refractivity: 125.4376 cm^3
• Polarizability: 43.764652 Å^3
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.07
• LOG S: -5.02
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 4