8-chloro-2-methyl-N-[(3R)-piperidin-3-yl]quinoline-4-carboxamide

• ChemBase ID: 420934
• Molecular Formular: C16H18ClN3O
• Molecular Mass: 303.78662
• Monoisotopic Mass: 303.11383989
• SMILES: C(=O)(c1c2c(nc(c1)C)c(Cl)ccc2)N[C@H]1CNCCC1
• Canonical SMILES: Cc1cc(C(=O)N[C@@H]2CCCNC2)c2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C16H18ClN3O/c1-10-8-13(12-5-2-6-14(17)15(12)19-10)16(21)20-11-4-3-7-18-9-11/h2,5-6,8,11,18H,3-4,7,9H2,1H3,(H,20,21)/t11-/m1/s1
• InChIKey: FCDWLCTZTFDBRO-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2-methyl-N-[(3R)-piperidin-3-yl]quinoline-4-carboxamide
• IUPAC Traditional name: 8-chloro-2-methyl-N-[(3R)-piperidin-3-yl]quinoline-4-carboxamide
• Synonyms: 8-chloro-2-methyl-N-[(3R)-piperidin-3-yl]quinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1037035
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1340096
• LogD (pH = 7.4): -0.05370842
• Log P: 2.0417929
• Molar Refractivity: 83.2863 cm^3
• Polarizability: 33.43417 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.91
• LOG S: -3.05
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 2