3-({[(1-cyclohexylpiperidin-3-yl)methyl](pyridin-3-ylmethyl)amino}methyl)-4H-chromen-4-one

• ChemBase ID: 508904
• Molecular Formular: C28H35N3O2
• Molecular Mass: 445.5964
• Monoisotopic Mass: 445.27292738
• SMILES: c1(c(=O)c2c(oc1)cccc2)CN(CC1CN(C2CCCCC2)CCC1)Cc1cnccc1
• Canonical SMILES: O=c1c(coc2c1cccc2)CN(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C28H35N3O2/c32-28-24(21-33-27-13-5-4-12-26(27)28)20-30(17-22-8-6-14-29-16-22)18-23-9-7-15-31(19-23)25-10-2-1-3-11-25/h4-6,8,12-14,16,21,23,25H,1-3,7,9-11,15,17-20H2
• InChIKey: LAYUEJBQEJZPRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(1-cyclohexylpiperidin-3-yl)methyl](pyridin-3-ylmethyl)amino}methyl)-4H-chromen-4-one
• IUPAC Traditional name: 3-({[(1-cyclohexylpiperidin-3-yl)methyl](pyridin-3-ylmethyl)amino}methyl)chromen-4-one
• Synonyms: 3-{[[(1-cyclohexyl-3-piperidinyl)methyl](3-pyridinylmethyl)amino]methyl}-4H-chromen-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.3649892
• LogD (pH = 7.4): 1.7955614
• Log P: 4.328041
• Molar Refractivity: 132.7869 cm^3
• Polarizability: 51.700813 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.94
• LOG S: -2.32
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 7