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

• ChemBase ID: 444601
• Molecular Formular: C22H27N3O2S
• Molecular Mass: 397.53368
• Monoisotopic Mass: 397.18239812
• SMILES: N1(C(=O)CSc2ncccc2)CCC(CC1)CCC(=O)Nc1cc(ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCC1CCN(CC1)C(=O)CSc1ccccn1
• InChI: InChI=1S/C22H27N3O2S/c1-17-5-4-6-19(15-17)24-20(26)9-8-18-10-13-25(14-11-18)22(27)16-28-21-7-2-3-12-23-21/h2-7,12,15,18H,8-11,13-14,16H2,1H3,(H,24,26)
• InChIKey: DFDRMSYZWXNCDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.218734
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4364638
• LogD (pH = 7.4): 3.439275
• Log P: 3.439311
• Molar Refractivity: 115.6978 cm^3
• Polarizability: 43.94183 Å^3
• Polar Surface Area: 62.3 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: 3.17
• LOG S: -5.81
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 7