(2S)-2-amino-1-[4-(4-chlorophenoxy)piperidin-1-yl]-4-(methylsulfanyl)butan-1-one

• ChemBase ID: 316661
• Molecular Formular: C16H23ClN2O2S
• Molecular Mass: 342.88402
• Monoisotopic Mass: 342.11687667
• SMILES: N1(C(=O)[C@@H](N)CCSC)CCC(CC1)Oc1ccc(Cl)cc1
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)Oc1ccc(cc1)Cl)N
• InChI: InChI=1S/C16H23ClN2O2S/c1-22-11-8-15(18)16(20)19-9-6-14(7-10-19)21-13-4-2-12(17)3-5-13/h2-5,14-15H,6-11,18H2,1H3/t15-/m0/s1
• InChIKey: QUWSTIACCNUBRE-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-1-[4-(4-chlorophenoxy)piperidin-1-yl]-4-(methylsulfanyl)butan-1-one
• IUPAC Traditional name: (2S)-2-amino-1-[4-(4-chlorophenoxy)piperidin-1-yl]-4-(methylsulfanyl)butan-1-one
• Synonyms: (2S)-1-[4-(4-chlorophenoxy)-1-piperidinyl]-4-(methylthio)-1-oxo-2-butanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6964972
• LogD (pH = 7.4): 0.9243088
• Log P: 1.9693825
• Molar Refractivity: 91.9906 cm^3
• Polarizability: 36.352295 Å^3
• Polar Surface Area: 55.56 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: 3.26
• LOG S: -4.48
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 6