7-chloro-N-{3-[3-(hydroxymethyl)piperidin-1-yl]propyl}-2-methylquinoline-4-carboxamide

• ChemBase ID: 635278
• Molecular Formular: C20H26ClN3O2
• Molecular Mass: 375.89234
• Monoisotopic Mass: 375.17135477
• SMILES: c12c(c(C(=O)NCCCN3CC(CO)CCC3)cc(n1)C)ccc(c2)Cl
• Canonical SMILES: OCC1CCCN(C1)CCCNC(=O)c1cc(C)nc2c1ccc(c2)Cl
• InChI: InChI=1S/C20H26ClN3O2/c1-14-10-18(17-6-5-16(21)11-19(17)23-14)20(26)22-7-3-9-24-8-2-4-15(12-24)13-25/h5-6,10-11,15,25H,2-4,7-9,12-13H2,1H3,(H,22,26)
• InChIKey: JINYWVXQQMSWAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-N-{3-[3-(hydroxymethyl)piperidin-1-yl]propyl}-2-methylquinoline-4-carboxamide
• IUPAC Traditional name: 7-chloro-N-{3-[3-(hydroxymethyl)piperidin-1-yl]propyl}-2-methylquinoline-4-carboxamide
• Synonyms: 7-chloro-N-{3-[3-(hydroxymethyl)piperidin-1-yl]propyl}-2-methylquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.893667
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3734373
• LogD (pH = 7.4): 0.20966482
• Log P: 1.839453
• Molar Refractivity: 104.6787 cm^3
• Polarizability: 41.398026 Å^3
• Polar Surface Area: 65.46 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: 2.59
• LOG S: -4.15
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 6