N-(2,5-dimethylphenyl)-3-[4-(pyridin-3-yloxy)piperidin-1-yl]propanamide

• ChemBase ID: 599283
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: c1(NC(=O)CCN2CCC(Oc3cnccc3)CC2)c(ccc(c1)C)C
• Canonical SMILES: O=C(Nc1cc(C)ccc1C)CCN1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C21H27N3O2/c1-16-5-6-17(2)20(14-16)23-21(25)9-13-24-11-7-18(8-12-24)26-19-4-3-10-22-15-19/h3-6,10,14-15,18H,7-9,11-13H2,1-2H3,(H,23,25)
• InChIKey: HAMCJJUQPAVECM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,5-dimethylphenyl)-3-[4-(pyridin-3-yloxy)piperidin-1-yl]propanamide
• IUPAC Traditional name: N-(2,5-dimethylphenyl)-3-[4-(pyridin-3-yloxy)piperidin-1-yl]propanamide
• Synonyms: N-(2,5-dimethylphenyl)-3-[4-(pyridin-3-yloxy)piperidin-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.304609
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.19304901
• LogD (pH = 7.4): 1.5786936
• Log P: 2.800849
• Molar Refractivity: 104.9591 cm^3
• Polarizability: 39.960083 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.79
• LOG S: -4.16
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6