N-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxamide

• ChemBase ID: 791275
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)C(=O)NCCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCCNC(=O)c1cc2ccccc2n(c1=O)C
• InChI: InChI=1S/C20H27N3O3/c1-22-18-9-3-2-7-15(18)13-17(20(22)26)19(25)21-10-6-12-23-11-5-4-8-16(23)14-24/h2-3,7,9,13,16,24H,4-6,8,10-12,14H2,1H3,(H,21,25)
• InChIKey: HEUIMLYMUQIKEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxamide
• IUPAC Traditional name: N-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-1-methyl-2-oxoquinoline-3-carboxamide
• Synonyms: N-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.898583
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4742131
• LogD (pH = 7.4): -0.91871727
• Log P: 0.7638204
• Molar Refractivity: 102.1773 cm^3
• Polarizability: 39.033577 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.87
• LOG S: -3.4
• Polar Surface Area: 74.57 Å^2
• Rotatable Bonds: 6