(3R,4R)-4-[4-(2-phenylethyl)piperazin-1-yl]-1-(thiophen-3-ylmethyl)piperidin-3-ol

• ChemBase ID: 762039
• Molecular Formular: C22H31N3OS
• Molecular Mass: 385.56604
• Monoisotopic Mass: 385.21878363
• SMILES: N1([C@H]2[C@@H](CN(Cc3cscc3)CC2)O)CCN(CC1)CCc1ccccc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)CCc1ccccc1)Cc1cscc1
• InChI: InChI=1S/C22H31N3OS/c26-22-17-24(16-20-8-15-27-18-20)10-7-21(22)25-13-11-23(12-14-25)9-6-19-4-2-1-3-5-19/h1-5,8,15,18,21-22,26H,6-7,9-14,16-17H2/t21-,22-/m1/s1
• InChIKey: OWQOEBLTCMWMLE-FGZHOGPDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-[4-(2-phenylethyl)piperazin-1-yl]-1-(thiophen-3-ylmethyl)piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-[4-(2-phenylethyl)piperazin-1-yl]-1-(thiophen-3-ylmethyl)piperidin-3-ol
• Synonyms: (3R*,4R*)-4-[4-(2-phenylethyl)-1-piperazinyl]-1-(3-thienylmethyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.223242
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4936867
• LogD (pH = 7.4): 0.9527517
• Log P: 2.89185
• Molar Refractivity: 113.6724 cm^3
• Polarizability: 44.34229 Å^3
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 6

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.37
• LOG S: -1.53
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 6