N-(3-methylphenyl)-3-[1-(pyridine-3-sulfonyl)piperidin-4-yl]propanamide

• ChemBase ID: 820620
• Molecular Formular: C20H25N3O3S
• Molecular Mass: 387.4958
• Monoisotopic Mass: 387.16166268
• SMILES: S(=O)(=O)(N1CCC(CC1)CCC(=O)Nc1cc(ccc1)C)c1cnccc1
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCC1CCN(CC1)S(=O)(=O)c1cccnc1
• InChI: InChI=1S/C20H25N3O3S/c1-16-4-2-5-18(14-16)22-20(24)8-7-17-9-12-23(13-10-17)27(25,26)19-6-3-11-21-15-19/h2-6,11,14-15,17H,7-10,12-13H2,1H3,(H,22,24)
• InChIKey: IPNQCVMJTGQAHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methylphenyl)-3-[1-(pyridine-3-sulfonyl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-(3-methylphenyl)-3-[1-(pyridine-3-sulfonyl)piperidin-4-yl]propanamide
• Synonyms: N-(3-methylphenyl)-3-[1-(3-pyridinylsulfonyl)-4-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.218746
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4629455
• LogD (pH = 7.4): 2.46296
• Log P: 2.4629605
• Molar Refractivity: 106.7289 cm^3
• Polarizability: 41.272026 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.67
• LOG S: -4.7
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 5