1-(6-chloro-2-methylquinoline-4-carbonyl)piperidin-3-amine

• ChemBase ID: 523452
• Molecular Formular: C16H18ClN3O
• Molecular Mass: 303.78662
• Monoisotopic Mass: 303.11383989
• SMILES: C(=O)(c1c2c(nc(c1)C)ccc(c2)Cl)N1CC(N)CCC1
• Canonical SMILES: NC1CCCN(C1)C(=O)c1cc(C)nc2c1cc(Cl)cc2
• InChI: InChI=1S/C16H18ClN3O/c1-10-7-14(13-8-11(17)4-5-15(13)19-10)16(21)20-6-2-3-12(18)9-20/h4-5,7-8,12H,2-3,6,9,18H2,1H3
• InChIKey: SPOVSWNTSSTWBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-chloro-2-methylquinoline-4-carbonyl)piperidin-3-amine
• IUPAC Traditional name: 1-(6-chloro-2-methylquinoline-4-carbonyl)piperidin-3-amine
• Synonyms: 1-[(6-chloro-2-methylquinolin-4-yl)carbonyl]piperidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1469955
• LogD (pH = 7.4): -0.14492258
• Log P: 1.8328885
• Molar Refractivity: 83.4084 cm^3
• Polarizability: 33.407692 Å^3
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.29
• LOG S: -2.52
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 1