1-[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(ethylsulfanyl)propan-1-one

• ChemBase ID: 865929
• Molecular Formular: C17H29N3OS
• Molecular Mass: 323.49666
• Monoisotopic Mass: 323.20313356
• SMILES: c1(n(ccn1)CCCC)C1CCN(C(=O)C(SCC)C)CC1
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)C(=O)C(SCC)C
• InChI: InChI=1S/C17H29N3OS/c1-4-6-10-19-13-9-18-16(19)15-7-11-20(12-8-15)17(21)14(3)22-5-2/h9,13-15H,4-8,10-12H2,1-3H3
• InChIKey: QEAOLSUMFHWRDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(ethylsulfanyl)propan-1-one
• IUPAC Traditional name: 1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]-2-(ethylsulfanyl)propan-1-one
• Synonyms: 4-(1-butyl-1H-imidazol-2-yl)-1-[2-(ethylthio)propanoyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9928715
• LogD (pH = 7.4): 2.6436453
• Log P: 2.6743047
• Molar Refractivity: 93.9932 cm^3
• Polarizability: 36.38554 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.99
• LOG S: -4.11
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 7