6-[3-(1-methoxyethyl)phenyl]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide

• ChemBase ID: 758389
• Molecular Formular: C23H25N3O2
• Molecular Mass: 375.4635
• Monoisotopic Mass: 375.19467706
• SMILES: c1(C(=O)NCCCc2ncccc2)cnc(c2cc(C(OC)C)ccc2)cc1
• Canonical SMILES: COC(c1cccc(c1)c1ccc(cn1)C(=O)NCCCc1ccccn1)C
• InChI: InChI=1S/C23H25N3O2/c1-17(28-2)18-7-5-8-19(15-18)22-12-11-20(16-26-22)23(27)25-14-6-10-21-9-3-4-13-24-21/h3-5,7-9,11-13,15-17H,6,10,14H2,1-2H3,(H,25,27)
• InChIKey: IGQLXXPOGFYUHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(1-methoxyethyl)phenyl]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-[3-(1-methoxyethyl)phenyl]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• Synonyms: 6-[3-(1-methoxyethyl)phenyl]-N-(3-pyridin-2-ylpropyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.967048
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2205832
• LogD (pH = 7.4): 3.2686148
• Log P: 3.2692637
• Molar Refractivity: 110.0142 cm^3
• Polarizability: 43.671677 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.01
• LOG S: -3.21
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 8