1-[3-(methylsulfanyl)propyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide

• ChemBase ID: 760439
• Molecular Formular: C21H27N3O2S
• Molecular Mass: 385.52298
• Monoisotopic Mass: 385.18239812
• SMILES: C(=O)(Nc1ccc(Oc2cnccc2)cc1)C1CCN(CC1)CCCSC
• Canonical SMILES: CSCCCN1CCC(CC1)C(=O)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C21H27N3O2S/c1-27-15-3-12-24-13-9-17(10-14-24)21(25)23-18-5-7-19(8-6-18)26-20-4-2-11-22-16-20/h2,4-8,11,16-17H,3,9-10,12-15H2,1H3,(H,23,25)
• InChIKey: PKCLGXBCVCZGQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(methylsulfanyl)propyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-[3-(methylsulfanyl)propyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide
• Synonyms: 1-[3-(methylthio)propyl]-N-[4-(3-pyridinyloxy)phenyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.431658
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.40088832
• LogD (pH = 7.4): 1.0406201
• Log P: 2.9884331
• Molar Refractivity: 112.5685 cm^3
• Polarizability: 43.228592 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.94
• LOG S: -4.22
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7