{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}(1H-imidazol-4-ylmethyl)(oxolan-2-ylmethyl)amine

• ChemBase ID: 481625
• Molecular Formular: C24H34N4O
• Molecular Mass: 394.55296
• Monoisotopic Mass: 394.27326173
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(CN(Cc2nc[nH]c2)CC2OCCC2)CC1
• Canonical SMILES: C1COC(C1)CN(Cc1c[nH]cn1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H34N4O/c1-2-5-21-13-23(12-20(21)4-1)28-9-7-19(8-10-28)15-27(16-22-14-25-18-26-22)17-24-6-3-11-29-24/h1-2,4-5,14,18-19,23-24H,3,6-13,15-17H2,(H,25,26)
• InChIKey: ASBKYTDUEQZPPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}(1H-imidazol-4-ylmethyl)(oxolan-2-ylmethyl)amine
• IUPAC Traditional name: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}(1H-imidazol-4-ylmethyl)(oxolan-2-ylmethyl)amine
• Synonyms: 1-[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]-N-(1H-imidazol-4-ylmethyl)-N-(tetrahydro-2-furanylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.908974
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6733024
• LogD (pH = 7.4): -0.03408145
• Log P: 2.8964303
• Molar Refractivity: 117.9045 cm^3
• Polarizability: 45.773563 Å^3
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.88
• LOG S: -3.43
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 7