(2S)-2-amino-1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-4-(methylsulfanyl)butan-1-one

• ChemBase ID: 500369
• Molecular Formular: C16H24FN3OS
• Molecular Mass: 325.4446632
• Monoisotopic Mass: 325.16241162
• SMILES: N1(C(=O)[C@@H](N)CCSC)CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCN(CC1)Cc1cccc(c1)F)N
• InChI: InChI=1S/C16H24FN3OS/c1-22-10-5-15(18)16(21)20-8-6-19(7-9-20)12-13-3-2-4-14(17)11-13/h2-4,11,15H,5-10,12,18H2,1H3/t15-/m0/s1
• InChIKey: MSCIVICWYBWMMT-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-4-(methylsulfanyl)butan-1-one
• IUPAC Traditional name: (2S)-2-amino-1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-4-(methylsulfanyl)butan-1-one
• Synonyms: (2S)-1-[4-(3-fluorobenzyl)-1-piperazinyl]-4-(methylthio)-1-oxo-2-butanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0518343
• LogD (pH = 7.4): 0.35322845
• Log P: 1.4274212
• Molar Refractivity: 90.0807 cm^3
• Polarizability: 34.988804 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.87
• LOG S: -3.17
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 6