(3R,4R)-1-{[3-(methylsulfanyl)phenyl]methyl}-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol

• ChemBase ID: 761287
• Molecular Formular: C25H35N3OS
• Molecular Mass: 425.6299
• Monoisotopic Mass: 425.25008376
• SMILES: N1([C@H]2[C@@H](CN(CC2)Cc2cc(SC)ccc2)O)CCN(CC1)CCc1ccccc1
• Canonical SMILES: CSc1cccc(c1)CN1CC[C@H]([C@@H](C1)O)N1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C25H35N3OS/c1-30-23-9-5-8-22(18-23)19-27-13-11-24(25(29)20-27)28-16-14-26(15-17-28)12-10-21-6-3-2-4-7-21/h2-9,18,24-25,29H,10-17,19-20H2,1H3/t24-,25-/m1/s1
• InChIKey: RIQKUUCVEDMJGM-JWQCQUIFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-{[3-(methylsulfanyl)phenyl]methyl}-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-{[3-(methylsulfanyl)phenyl]methyl}-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol
• Synonyms: (3R*,4R*)-1-[3-(methylthio)benzyl]-4-[4-(2-phenylethyl)-1-piperazinyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.22324
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5439149
• LogD (pH = 7.4): 1.8922426
• Log P: 3.739625
• Molar Refractivity: 129.3255 cm^3
• Polarizability: 50.61525 Å^3
• Polar Surface Area: 29.95 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: 3.28
• LOG S: -3.13
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 6