N-[3-(3-{[cyclohexyl(methyl)amino]methyl}phenoxy)propyl]-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 384051
• Molecular Formular: C25H35N3O3
• Molecular Mass: 425.5637
• Monoisotopic Mass: 425.267842
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NCCCOc1cc(CN(C2CCCCC2)C)ccc1
• Canonical SMILES: CN(C1CCCCC1)Cc1cccc(c1)OCCCNC(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C25H35N3O3/c1-18-15-23(25(30)27-19(18)2)24(29)26-13-8-14-31-22-12-7-9-20(16-22)17-28(3)21-10-5-4-6-11-21/h7,9,12,15-16,21H,4-6,8,10-11,13-14,17H2,1-3H3,(H,26,29)(H,27,30)
• InChIKey: LKKIWGQPICHJMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3-{[cyclohexyl(methyl)amino]methyl}phenoxy)propyl]-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[3-(3-{[cyclohexyl(methyl)amino]methyl}phenoxy)propyl]-5,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-[3-(3-{[cyclohexyl(methyl)amino]methyl}phenoxy)propyl]-5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.027256
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.51932913
• LogD (pH = 7.4): 0.58760476
• Log P: 2.681394
• Molar Refractivity: 125.9141 cm^3
• Polarizability: 47.99477 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.92
• LOG S: -5.64
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 9