N-ethyl-6-{[1-(pyrrolidin-1-yl)hex-5-en-2-yl]oxy}pyridine-3-carboxamide

• ChemBase ID: 669519
• Molecular Formular: C18H27N3O2
• Molecular Mass: 317.42588
• Monoisotopic Mass: 317.21032712
• SMILES: c1(C(=O)NCC)cnc(OC(CN2CCCC2)CCC=C)cc1
• Canonical SMILES: C=CCCC(Oc1ccc(cn1)C(=O)NCC)CN1CCCC1
• InChI: InChI=1S/C18H27N3O2/c1-3-5-8-16(14-21-11-6-7-12-21)23-17-10-9-15(13-20-17)18(22)19-4-2/h3,9-10,13,16H,1,4-8,11-12,14H2,2H3,(H,19,22)
• InChIKey: LQLUJXZZVDKAHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-6-{[1-(pyrrolidin-1-yl)hex-5-en-2-yl]oxy}pyridine-3-carboxamide
• IUPAC Traditional name: N-ethyl-6-{[1-(pyrrolidin-1-yl)hex-5-en-2-yl]oxy}pyridine-3-carboxamide
• Synonyms: N-ethyl-6-{[1-(pyrrolidin-1-ylmethyl)pent-4-en-1-yl]oxy}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.051251
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6539204
• LogD (pH = 7.4): 0.914568
• Log P: 2.5721726
• Molar Refractivity: 93.1505 cm^3
• Polarizability: 35.596817 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.4
• LOG S: -4.42
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 9