N-methyl-2-oxo-N-[1-(3-phenylpropyl)piperidin-3-yl]-1,2-dihydroquinoline-4-carboxamide

• ChemBase ID: 840241
• Molecular Formular: C25H29N3O2
• Molecular Mass: 403.51666
• Monoisotopic Mass: 403.22597718
• SMILES: c1(C(=O)N(C2CN(CCCc3ccccc3)CCC2)C)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1)C(=O)N(C1CCCN(C1)CCCc1ccccc1)C
• InChI: InChI=1S/C25H29N3O2/c1-27(25(30)22-17-24(29)26-23-14-6-5-13-21(22)23)20-12-8-16-28(18-20)15-7-11-19-9-3-2-4-10-19/h2-6,9-10,13-14,17,20H,7-8,11-12,15-16,18H2,1H3,(H,26,29)
• InChIKey: CMSJZCMXSZDGJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-oxo-N-[1-(3-phenylpropyl)piperidin-3-yl]-1,2-dihydroquinoline-4-carboxamide
• IUPAC Traditional name: N-methyl-2-oxo-N-[1-(3-phenylpropyl)piperidin-3-yl]-1H-quinoline-4-carboxamide
• Synonyms: N-methyl-2-oxo-N-[1-(3-phenylpropyl)-3-piperidinyl]-1,2-dihydro-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.376884
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5595743
• LogD (pH = 7.4): 2.2211328
• Log P: 3.670551
• Molar Refractivity: 122.0929 cm^3
• Polarizability: 46.095524 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.33
• LOG S: -4.86
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 6