N-ethyl-6-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyridine-3-carboxamide

• ChemBase ID: 853223
• Molecular Formular: C20H25N3O
• Molecular Mass: 323.432
• Monoisotopic Mass: 323.19976244
• SMILES: c1(C(=O)NCC)cnc(c2cc(C(N3CCCC3)C)ccc2)cc1
• Canonical SMILES: CCNC(=O)c1ccc(nc1)c1cccc(c1)C(N1CCCC1)C
• InChI: InChI=1S/C20H25N3O/c1-3-21-20(24)18-9-10-19(22-14-18)17-8-6-7-16(13-17)15(2)23-11-4-5-12-23/h6-10,13-15H,3-5,11-12H2,1-2H3,(H,21,24)
• InChIKey: ASOMQDZEMJHERH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-6-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyridine-3-carboxamide
• IUPAC Traditional name: N-ethyl-6-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyridine-3-carboxamide
• Synonyms: N-ethyl-6-[3-(1-pyrrolidin-1-ylethyl)phenyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.971862
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.41765195
• LogD (pH = 7.4): 0.81814104
• Log P: 2.9835427
• Molar Refractivity: 97.8915 cm^3
• Polarizability: 38.788437 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.64
• LOG S: -3.81
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5