N-(6-phenoxypyridin-3-yl)-1-(1-propylpiperidin-4-yl)piperidine-2-carboxamide

• ChemBase ID: 599120
• Molecular Formular: C25H34N4O2
• Molecular Mass: 422.56306
• Monoisotopic Mass: 422.26817635
• SMILES: N1(C(C(=O)Nc2cnc(Oc3ccccc3)cc2)CCCC1)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1CCCCC1C(=O)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C25H34N4O2/c1-2-15-28-17-13-21(14-18-28)29-16-7-6-10-23(29)25(30)27-20-11-12-24(26-19-20)31-22-8-4-3-5-9-22/h3-5,8-9,11-12,19,21,23H,2,6-7,10,13-18H2,1H3,(H,27,30)
• InChIKey: YCJJQOGMXYHNLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-phenoxypyridin-3-yl)-1-(1-propylpiperidin-4-yl)piperidine-2-carboxamide
• IUPAC Traditional name: N-(6-phenoxypyridin-3-yl)-1-(1-propylpiperidin-4-yl)piperidine-2-carboxamide
• Synonyms: N-(6-phenoxy-3-pyridinyl)-1'-propyl-1,4'-bipiperidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.362588
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.16540442
• LogD (pH = 7.4): 1.7595834
• Log P: 3.947986
• Molar Refractivity: 125.3584 cm^3
• Polarizability: 48.342903 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.86
• LOG S: -3.84
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 5