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

• ChemBase ID: 687550
• Molecular Formular: C23H26N4O2
• Molecular Mass: 390.47814
• Monoisotopic Mass: 390.20557609
• SMILES: n1(cncc1)c1ccc(N2CCC(NCC3Oc4c(OC3)cccc4)CC2)cc1
• Canonical SMILES: c1ccc2c(c1)OC(CO2)CNC1CCN(CC1)c1ccc(cc1)n1cncc1
• InChI: InChI=1S/C23H26N4O2/c1-2-4-23-22(3-1)28-16-21(29-23)15-25-18-9-12-26(13-10-18)19-5-7-20(8-6-19)27-14-11-24-17-27/h1-8,11,14,17-18,21,25H,9-10,12-13,15-16H2
• InChIKey: NZYSHJAALNXONO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9112113
• LogD (pH = 7.4): 0.91857815
• Log P: 2.8628328
• Molar Refractivity: 123.308 cm^3
• Polarizability: 44.306595 Å^3
• Polar Surface Area: 51.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.55
• LOG S: -4.07
• Polar Surface Area: 51.55 Å^2
• Rotatable Bonds: 5