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

• ChemBase ID: 591951
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: c1(NC(=O)CCN2CCC(CC2)OCc2cnccc2)c(ccc(c1)C)C
• Canonical SMILES: O=C(Nc1cc(C)ccc1C)CCN1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C22H29N3O2/c1-17-5-6-18(2)21(14-17)24-22(26)9-13-25-11-7-20(8-12-25)27-16-19-4-3-10-23-15-19/h3-6,10,14-15,20H,7-9,11-13,16H2,1-2H3,(H,24,26)
• InChIKey: TUFRJJONQMWVQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.304612
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.42724043
• LogD (pH = 7.4): 1.2127662
• Log P: 2.834297
• Molar Refractivity: 110.063 cm^3
• Polarizability: 41.81271 Å^3
• Polar Surface Area: 54.46 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1
• Log P: 2.15
• LOG S: -2.42
• Polar Surface Area: 54.46 Å^2