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

• ChemBase ID: 548987
• Molecular Formular: C24H28N4O
• Molecular Mass: 388.50532
• Monoisotopic Mass: 388.22631154
• SMILES: n1(cncc1)c1ccc(N2CCC(NCC3c4c(CCO3)cccc4)CC2)cc1
• Canonical SMILES: c1ccc2c(c1)C(OCC2)CNC1CCN(CC1)c1ccc(cc1)n1cncc1
• InChI: InChI=1S/C24H28N4O/c1-2-4-23-19(3-1)11-16-29-24(23)17-26-20-9-13-27(14-10-20)21-5-7-22(8-6-21)28-15-12-25-18-28/h1-8,12,15,18,20,24,26H,9-11,13-14,16-17H2
• InChIKey: WOMTVEHDPWVPTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.9
• Polar Surface Area: 42.32 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 3.36

JChem

• Molar Refractivity: 127.2273 cm^3
• Polarizability: 45.425488 Å^3
• Polar Surface Area: 42.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5294491
• LogD (pH = 7.4): 1.2080508
• Log P: 3.2653656