N-methyl-2-{3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}-N-(propan-2-yl)acetamide

• ChemBase ID: 588352
• Molecular Formular: C19H28N2O2S
• Molecular Mass: 348.50282
• Monoisotopic Mass: 348.18714915
• SMILES: C(=O)(N(C(C)C)C)CN1CC(C(=O)c2ccc(SC)cc2)CCC1
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)CC(=O)N(C(C)C)C
• InChI: InChI=1S/C19H28N2O2S/c1-14(2)20(3)18(22)13-21-11-5-6-16(12-21)19(23)15-7-9-17(24-4)10-8-15/h7-10,14,16H,5-6,11-13H2,1-4H3
• InChIKey: YDKICABGOZQWCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-{3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}-N-(propan-2-yl)acetamide
• IUPAC Traditional name: N-isopropyl-N-methyl-2-{3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}acetamide
• Synonyms: N-isopropyl-N-methyl-2-{3-[4-(methylthio)benzoyl]piperidin-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.493391
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1470506
• LogD (pH = 7.4): 2.536566
• Log P: 2.6934195
• Molar Refractivity: 101.6596 cm^3
• Polarizability: 39.370052 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.3
• LOG S: -4.56
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 6