N-[3-(methylsulfanyl)phenyl]-2-[2-(morpholin-4-yl)ethyl]piperidine-1-carboxamide

• ChemBase ID: 473503
• Molecular Formular: C19H29N3O2S
• Molecular Mass: 363.51746
• Monoisotopic Mass: 363.19804818
• SMILES: C(=O)(N1C(CCN2CCOCC2)CCCC1)Nc1cc(SC)ccc1
• Canonical SMILES: CSc1cccc(c1)NC(=O)N1CCCCC1CCN1CCOCC1
• InChI: InChI=1S/C19H29N3O2S/c1-25-18-7-4-5-16(15-18)20-19(23)22-9-3-2-6-17(22)8-10-21-11-13-24-14-12-21/h4-5,7,15,17H,2-3,6,8-14H2,1H3,(H,20,23)
• InChIKey: WAFLKHIQSHXMIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(methylsulfanyl)phenyl]-2-[2-(morpholin-4-yl)ethyl]piperidine-1-carboxamide
• IUPAC Traditional name: N-[3-(methylsulfanyl)phenyl]-2-[2-(morpholin-4-yl)ethyl]piperidine-1-carboxamide
• Synonyms: N-[3-(methylthio)phenyl]-2-[2-(4-morpholinyl)ethyl]-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.175474
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.131929
• LogD (pH = 7.4): 2.5516717
• Log P: 2.723217
• Molar Refractivity: 105.9212 cm^3
• Polarizability: 40.40336 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.13
• LOG S: -3.67
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5