[(3-{2-[1-(4-methoxybenzoyl)piperidin-2-yl]ethoxy}phenyl)methyl](methyl)(quinolin-8-ylmethyl)amine

• ChemBase ID: 320684
• Molecular Formular: C33H37N3O3
• Molecular Mass: 523.66518
• Monoisotopic Mass: 523.28349206
• SMILES: N1(C(=O)c2ccc(cc2)OC)C(CCOc2cc(CN(Cc3c4ncccc4ccc3)C)ccc2)CCCC1
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCCCC1CCOc1cccc(c1)CN(Cc1cccc2c1nccc2)C
• InChI: InChI=1S/C33H37N3O3/c1-35(24-28-10-6-9-26-11-7-19-34-32(26)28)23-25-8-5-13-31(22-25)39-21-18-29-12-3-4-20-36(29)33(37)27-14-16-30(38-2)17-15-27/h5-11,13-17,19,22,29H,3-4,12,18,20-21,23-24H2,1-2H3
• InChIKey: JPWBERJMXKUKJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-{2-[1-(4-methoxybenzoyl)piperidin-2-yl]ethoxy}phenyl)methyl](methyl)(quinolin-8-ylmethyl)amine
• IUPAC Traditional name: [(3-{2-[1-(4-methoxybenzoyl)piperidin-2-yl]ethoxy}phenyl)methyl](methyl)(quinolin-8-ylmethyl)amine
• Synonyms: (3-{2-[1-(4-methoxybenzoyl)-2-piperidinyl]ethoxy}benzyl)methyl(8-quinolinylmethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.559689
• LogD (pH = 7.4): 4.278881
• Log P: 5.5512342
• Molar Refractivity: 155.6994 cm^3
• Polarizability: 61.41358 Å^3
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 5.51
• LOG S: -5.66
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 9