1-[(3R,4R)-3-hydroxy-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-1-yl]-3-(methylsulfanyl)propan-1-one

• ChemBase ID: 502124
• Molecular Formular: C21H33N3O2S
• Molecular Mass: 391.57062
• Monoisotopic Mass: 391.22934831
• SMILES: N1(C(=O)CCSC)C[C@H]([C@H](N2CCN(CC2)CCc2ccccc2)CC1)O
• Canonical SMILES: CSCCC(=O)N1CC[C@H]([C@@H](C1)O)N1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C21H33N3O2S/c1-27-16-9-21(26)24-11-8-19(20(25)17-24)23-14-12-22(13-15-23)10-7-18-5-3-2-4-6-18/h2-6,19-20,25H,7-17H2,1H3/t19-,20-/m1/s1
• InChIKey: YFIAKSVNJUCLES-WOJBJXKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4R)-3-hydroxy-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-1-yl]-3-(methylsulfanyl)propan-1-one
• IUPAC Traditional name: 1-[(3R,4R)-3-hydroxy-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-1-yl]-3-(methylsulfanyl)propan-1-one
• Synonyms: (3R*,4R*)-1-[3-(methylthio)propanoyl]-4-[4-(2-phenylethyl)-1-piperazinyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.204876
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1735891
• LogD (pH = 7.4): 0.58478993
• Log P: 1.6719724
• Molar Refractivity: 113.3064 cm^3
• Polarizability: 44.360107 Å^3
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.19
• LOG S: -2.01
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 6