3-(methylsulfanyl)-1-[3-(phenylamino)piperidin-1-yl]propan-1-one

• ChemBase ID: 497016
• Molecular Formular: C15H22N2OS
• Molecular Mass: 278.41298
• Monoisotopic Mass: 278.14528433
• SMILES: N1(C(=O)CCSC)CC(Nc2ccccc2)CCC1
• Canonical SMILES: CSCCC(=O)N1CCCC(C1)Nc1ccccc1
• InChI: InChI=1S/C15H22N2OS/c1-19-11-9-15(18)17-10-5-8-14(12-17)16-13-6-3-2-4-7-13/h2-4,6-7,14,16H,5,8-12H2,1H3
• InChIKey: NVKUFCPUDBXHPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylsulfanyl)-1-[3-(phenylamino)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(methylsulfanyl)-1-[3-(phenylamino)piperidin-1-yl]propan-1-one
• Synonyms: 1-[3-(methylthio)propanoyl]-N-phenyl-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1797972
• LogD (pH = 7.4): 2.2148054
• Log P: 2.2152705
• Molar Refractivity: 82.8345 cm^3
• Polarizability: 31.58454 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 2.65
• LOG S: -3.73
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4