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

• ChemBase ID: 779062
• Molecular Formular: C18H23N3O
• Molecular Mass: 297.39472
• Monoisotopic Mass: 297.18411237
• SMILES: C(=O)(c1c2c(nc(c1)C)ccc(c2)CC)N[C@H]1CNCCC1
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N[C@@H]1CCCNC1
• InChI: InChI=1S/C18H23N3O/c1-3-13-6-7-17-15(10-13)16(9-12(2)20-17)18(22)21-14-5-4-8-19-11-14/h6-7,9-10,14,19H,3-5,8,11H2,1-2H3,(H,21,22)/t14-/m1/s1
• InChIKey: ZIHQVLDFPZXIKX-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.277598
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.78534174
• LogD (pH = 7.4): 0.30017006
• Log P: 2.3957381
• Molar Refractivity: 88.1237 cm^3
• Polarizability: 35.181717 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.66
• LOG S: -3.64
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 3