1-[4-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-2-hydroxy-4-(methylsulfanyl)butan-1-one

• ChemBase ID: 316860
• Molecular Formular: C20H27N3O2S
• Molecular Mass: 373.51228
• Monoisotopic Mass: 373.18239812
• SMILES: n1(c(ncc1)C1CCN(C(=O)C(CCSC)O)CC1)Cc1ccccc1
• Canonical SMILES: CSCCC(C(=O)N1CCC(CC1)c1nccn1Cc1ccccc1)O
• InChI: InChI=1S/C20H27N3O2S/c1-26-14-9-18(24)20(25)22-11-7-17(8-12-22)19-21-10-13-23(19)15-16-5-3-2-4-6-16/h2-6,10,13,17-18,24H,7-9,11-12,14-15H2,1H3
• InChIKey: KNXSILJOGGEQTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-2-hydroxy-4-(methylsulfanyl)butan-1-one
• IUPAC Traditional name: 1-[4-(1-benzylimidazol-2-yl)piperidin-1-yl]-2-hydroxy-4-(methylsulfanyl)butan-1-one
• Synonyms: 1-[4-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-4-(methylthio)-1-oxobutan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.1447735
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.381174
• LogD (pH = 7.4): 2.0143163
• Log P: 2.0424545
• Molar Refractivity: 106.2451 cm^3
• Polarizability: 41.07062 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.25
• LOG S: -3.85
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 7