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

• ChemBase ID: 704999
• Molecular Formular: C23H28N2O2S
• Molecular Mass: 396.54562
• Monoisotopic Mass: 396.18714915
• SMILES: N1(C(=O)CSc2ccccc2)CCC(CC1)CCC(=O)Nc1cc(ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCC1CCN(CC1)C(=O)CSc1ccccc1
• InChI: InChI=1S/C23H28N2O2S/c1-18-6-5-7-20(16-18)24-22(26)11-10-19-12-14-25(15-13-19)23(27)17-28-21-8-3-2-4-9-21/h2-9,16,19H,10-15,17H2,1H3,(H,24,26)
• InChIKey: YELVNKRNKNERFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.218736
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0625257
• LogD (pH = 7.4): 4.0625257
• Log P: 4.0625257
• Molar Refractivity: 117.5412 cm^3
• Polarizability: 44.829765 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.09
• LOG S: -5.93
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7