N-(3-methylphenyl)-3-{1-[2-(pyridin-3-yl)acetyl]piperidin-4-yl}propanamide

• ChemBase ID: 495668
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: N1(C(=O)Cc2cnccc2)CCC(CC1)CCC(=O)Nc1cc(ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCC1CCN(CC1)C(=O)Cc1cccnc1
• InChI: InChI=1S/C22H27N3O2/c1-17-4-2-6-20(14-17)24-21(26)8-7-18-9-12-25(13-10-18)22(27)15-19-5-3-11-23-16-19/h2-6,11,14,16,18H,7-10,12-13,15H2,1H3,(H,24,26)
• InChIKey: IYMLUUAYMKMNHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methylphenyl)-3-{1-[2-(pyridin-3-yl)acetyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-(3-methylphenyl)-3-{1-[2-(pyridin-3-yl)acetyl]piperidin-4-yl}propanamide
• Synonyms: N-(3-methylphenyl)-3-[1-(3-pyridinylacetyl)-4-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.218746
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6067014
• LogD (pH = 7.4): 2.6865883
• Log P: 2.6877353
• Molar Refractivity: 107.7008 cm^3
• Polarizability: 40.87787 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.71
• LOG S: -5.06
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6