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

• ChemBase ID: 400983
• Molecular Formular: C23H33N3O3
• Molecular Mass: 399.52642
• Monoisotopic Mass: 399.25219193
• SMILES: N1(C(=O)CCN2C(=O)CCCC2)CCC(CC1)CCC(=O)Nc1cc(ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCC1CCN(CC1)C(=O)CCN1CCCCC1=O
• InChI: InChI=1S/C23H33N3O3/c1-18-5-4-6-20(17-18)24-21(27)9-8-19-10-14-26(15-11-19)23(29)12-16-25-13-3-2-7-22(25)28/h4-6,17,19H,2-3,7-16H2,1H3,(H,24,27)
• InChIKey: QJPAXUARWRZBHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methylphenyl)-3-{1-[3-(2-oxopiperidin-1-yl)propanoyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-(3-methylphenyl)-3-{1-[3-(2-oxopiperidin-1-yl)propanoyl]piperidin-4-yl}propanamide
• Synonyms: N-(3-methylphenyl)-3-{1-[3-(2-oxo-1-piperidinyl)propanoyl]-4-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.218746
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0980449
• LogD (pH = 7.4): 2.098045
• Log P: 2.098045
• Molar Refractivity: 115.0317 cm^3
• Polarizability: 43.718327 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.42
• LOG S: -4.24
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 7