1-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-[4-(methylsulfanyl)phenyl]ethan-1-one

• ChemBase ID: 411309
• Molecular Formular: C19H29N3O2S
• Molecular Mass: 363.51746
• Monoisotopic Mass: 363.19804818
• SMILES: N1(C(=O)Cc2ccc(SC)cc2)C[C@H]([C@H](N2CCN(CC2)C)CC1)O
• Canonical SMILES: CSc1ccc(cc1)CC(=O)N1CC[C@H]([C@@H](C1)O)N1CCN(CC1)C
• InChI: InChI=1S/C19H29N3O2S/c1-20-9-11-21(12-10-20)17-7-8-22(14-18(17)23)19(24)13-15-3-5-16(25-2)6-4-15/h3-6,17-18,23H,7-14H2,1-2H3/t17-,18-/m1/s1
• InChIKey: DHECDKRTEZLFRA-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-[4-(methylsulfanyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-[4-(methylsulfanyl)phenyl]ethanone
• Synonyms: (3R*,4R*)-4-(4-methyl-1-piperazinyl)-1-{[4-(methylthio)phenyl]acetyl}-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.204861
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6693664
• LogD (pH = 7.4): 0.10207532
• Log P: 1.0632517
• Molar Refractivity: 104.3384 cm^3
• Polarizability: 40.73159 Å^3
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.6
• LOG S: -1.3
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 3