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

• ChemBase ID: 593941
• Molecular Formular: C16H18ClN3O
• Molecular Mass: 303.78662
• Monoisotopic Mass: 303.11383989
• SMILES: C(=O)(c1c2c(nc(c1)C)ccc(c2)Cl)N[C@H]1CNCCC1
• Canonical SMILES: Clc1ccc2c(c1)c(cc(n2)C)C(=O)N[C@@H]1CCCNC1
• InChI: InChI=1S/C16H18ClN3O/c1-10-7-14(13-8-11(17)4-5-15(13)19-10)16(21)20-12-3-2-6-18-9-12/h4-5,7-8,12,18H,2-3,6,9H2,1H3,(H,20,21)/t12-/m1/s1
• InChIKey: FSYKTOKRTIOXRJ-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-methyl-N-[(3R)-piperidin-3-yl]quinoline-4-carboxamide
• IUPAC Traditional name: 6-chloro-2-methyl-N-[(3R)-piperidin-3-yl]quinoline-4-carboxamide
• Synonyms: 6-chloro-2-methyl-N-[(3R)-piperidin-3-yl]quinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.013285
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1344112
• LogD (pH = 7.4): -0.053713456
• Log P: 2.0417929
• Molar Refractivity: 83.2863 cm^3
• Polarizability: 33.407795 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: 2.31
• LOG S: -3.39
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 2