2,8-dimethyl-N-[1-(pyridin-3-ylmethyl)piperidin-3-yl]quinoline-4-carboxamide

• ChemBase ID: 439093
• Molecular Formular: C23H26N4O
• Molecular Mass: 374.47874
• Monoisotopic Mass: 374.21066147
• SMILES: C(=O)(c1c2c(nc(c1)C)c(ccc2)C)NC1CN(Cc2cnccc2)CCC1
• Canonical SMILES: Cc1cc(C(=O)NC2CCCN(C2)Cc2cccnc2)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C23H26N4O/c1-16-6-3-9-20-21(12-17(2)25-22(16)20)23(28)26-19-8-5-11-27(15-19)14-18-7-4-10-24-13-18/h3-4,6-7,9-10,12-13,19H,5,8,11,14-15H2,1-2H3,(H,26,28)
• InChIKey: HOXFDHHUGCOEEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,8-dimethyl-N-[1-(pyridin-3-ylmethyl)piperidin-3-yl]quinoline-4-carboxamide
• IUPAC Traditional name: 2,8-dimethyl-N-[1-(pyridin-3-ylmethyl)piperidin-3-yl]quinoline-4-carboxamide
• Synonyms: 2,8-dimethyl-N-[1-(3-pyridinylmethyl)-3-piperidinyl]-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 111.2731 cm^3
• Polarizability: 43.88236 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.33927
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8493661
• LogD (pH = 7.4): 2.4888277
• Log P: 2.8410182

供应商提供(Chembridge)

• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 2.51
• LOG S: -2.77