N-[(8-methoxyquinolin-2-yl)methyl]-1-(3-phenylpropyl)piperidin-3-amine

• ChemBase ID: 382852
• Molecular Formular: C25H31N3O
• Molecular Mass: 389.53314
• Monoisotopic Mass: 389.24671263
• SMILES: n1c2c(OC)cccc2ccc1CNC1CN(CCCc2ccccc2)CCC1
• Canonical SMILES: COc1cccc2c1nc(CNC1CCCN(C1)CCCc1ccccc1)cc2
• InChI: InChI=1S/C25H31N3O/c1-29-24-13-5-11-21-14-15-22(27-25(21)24)18-26-23-12-7-17-28(19-23)16-6-10-20-8-3-2-4-9-20/h2-5,8-9,11,13-15,23,26H,6-7,10,12,16-19H2,1H3
• InChIKey: VQWQTCPWAFNQEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(8-methoxyquinolin-2-yl)methyl]-1-(3-phenylpropyl)piperidin-3-amine
• IUPAC Traditional name: N-[(8-methoxyquinolin-2-yl)methyl]-1-(3-phenylpropyl)piperidin-3-amine
• Synonyms: N-[(8-methoxy-2-quinolinyl)methyl]-1-(3-phenylpropyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2762322
• LogD (pH = 7.4): 2.9447336
• Log P: 4.554962
• Molar Refractivity: 118.3672 cm^3
• Polarizability: 47.991272 Å^3
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.99
• LOG S: -4.27
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 7