N-(3-hydroxy-3-phenylpropyl)-N-methyl-5,6,7,8-tetrahydroquinoline-3-carboxamide

• ChemBase ID: 596866
• Molecular Formular: C20H24N2O2
• Molecular Mass: 324.41676
• Monoisotopic Mass: 324.18377802
• SMILES: c1(C(=O)N(CCC(c2ccccc2)O)C)cc2c(nc1)CCCC2
• Canonical SMILES: CN(C(=O)c1cnc2c(c1)CCCC2)CCC(c1ccccc1)O
• InChI: InChI=1S/C20H24N2O2/c1-22(12-11-19(23)15-7-3-2-4-8-15)20(24)17-13-16-9-5-6-10-18(16)21-14-17/h2-4,7-8,13-14,19,23H,5-6,9-12H2,1H3
• InChIKey: GDAVANCEHATWBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-hydroxy-3-phenylpropyl)-N-methyl-5,6,7,8-tetrahydroquinoline-3-carboxamide
• IUPAC Traditional name: N-(3-hydroxy-3-phenylpropyl)-N-methyl-5,6,7,8-tetrahydroquinoline-3-carboxamide
• Synonyms: N-(3-hydroxy-3-phenylpropyl)-N-methyl-5,6,7,8-tetrahydroquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.442646
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4909058
• LogD (pH = 7.4): 2.5332642
• Log P: 2.533834
• Molar Refractivity: 95.2718 cm^3
• Polarizability: 36.320274 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.28
• LOG S: -3.51
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 5