N-cyclopropyl-3-{1-[4-(methylsulfanyl)benzoyl]piperidin-4-yl}propanamide

• ChemBase ID: 386777
• Molecular Formular: C19H26N2O2S
• Molecular Mass: 346.48694
• Monoisotopic Mass: 346.17149908
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NC1CC1)c1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)C(=O)N1CCC(CC1)CCC(=O)NC1CC1
• InChI: InChI=1S/C19H26N2O2S/c1-24-17-7-3-15(4-8-17)19(23)21-12-10-14(11-13-21)2-9-18(22)20-16-5-6-16/h3-4,7-8,14,16H,2,5-6,9-13H2,1H3,(H,20,22)
• InChIKey: JGDNFCGLDZCRMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-3-{1-[4-(methylsulfanyl)benzoyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-cyclopropyl-3-{1-[4-(methylsulfanyl)benzoyl]piperidin-4-yl}propanamide
• Synonyms: N-cyclopropyl-3-{1-[4-(methylthio)benzoyl]-4-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.458142
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4880338
• LogD (pH = 7.4): 2.4880342
• Log P: 2.4880342
• Molar Refractivity: 99.1768 cm^3
• Polarizability: 38.052124 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.56
• LOG S: -4.86
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5