3-[1-(6-chloro-8-methylquinolin-4-yl)piperidin-3-yl]propanamide

• ChemBase ID: 549419
• Molecular Formular: C18H22ClN3O
• Molecular Mass: 331.83978
• Monoisotopic Mass: 331.14514002
• SMILES: c12c(N3CC(CCC(=O)N)CCC3)ccnc1c(cc(c2)Cl)C
• Canonical SMILES: NC(=O)CCC1CCCN(C1)c1ccnc2c1cc(Cl)cc2C
• InChI: InChI=1S/C18H22ClN3O/c1-12-9-14(19)10-15-16(6-7-21-18(12)15)22-8-2-3-13(11-22)4-5-17(20)23/h6-7,9-10,13H,2-5,8,11H2,1H3,(H2,20,23)
• InChIKey: RYUDNXUBUQPJLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(6-chloro-8-methylquinolin-4-yl)piperidin-3-yl]propanamide
• IUPAC Traditional name: 3-[1-(6-chloro-8-methylquinolin-4-yl)piperidin-3-yl]propanamide
• Synonyms: 3-[1-(6-chloro-8-methyl-4-quinolinyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.038584
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.158465
• LogD (pH = 7.4): 3.1535223
• Log P: 3.3337023
• Molar Refractivity: 93.5571 cm^3
• Polarizability: 36.91142 Å^3
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.07
• LOG S: -4.24
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 4