[(3-{[1-(4-methoxybenzoyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)(quinolin-5-ylmethyl)amine

• ChemBase ID: 408915
• Molecular Formular: C31H33N3O3
• Molecular Mass: 495.61202
• Monoisotopic Mass: 495.25219193
• SMILES: C(=O)(N1CCC(Oc2cc(CN(Cc3c4c(nccc4)ccc3)C)ccc2)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCC(CC1)Oc1cccc(c1)CN(Cc1cccc2c1cccn2)C
• InChI: InChI=1S/C31H33N3O3/c1-33(22-25-7-4-10-30-29(25)9-5-17-32-30)21-23-6-3-8-28(20-23)37-27-15-18-34(19-16-27)31(35)24-11-13-26(36-2)14-12-24/h3-14,17,20,27H,15-16,18-19,21-22H2,1-2H3
• InChIKey: QHSYPAMVWCSSRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-{[1-(4-methoxybenzoyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)(quinolin-5-ylmethyl)amine
• IUPAC Traditional name: [(3-{[1-(4-methoxybenzoyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)(quinolin-5-ylmethyl)amine
• Synonyms: (3-{[1-(4-methoxybenzoyl)-4-piperidinyl]oxy}benzyl)methyl(5-quinolinylmethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.43926
• LogD (pH = 7.4): 3.076966
• Log P: 4.5893025
• Molar Refractivity: 146.4538 cm^3
• Polarizability: 57.721527 Å^3
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.85
• LOG S: -5.01
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 7