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

• ChemBase ID: 732244
• Molecular Formular: C21H33N3O
• Molecular Mass: 343.50622
• Monoisotopic Mass: 343.26236269
• SMILES: N1(C[C@H]([C@H](N2CCN(CC2)CCc2ccccc2)CC1)O)C1CCC1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)CCc1ccccc1)C1CCC1
• InChI: InChI=1S/C21H33N3O/c25-21-17-24(19-7-4-8-19)12-10-20(21)23-15-13-22(14-16-23)11-9-18-5-2-1-3-6-18/h1-3,5-6,19-21,25H,4,7-17H2/t20-,21-/m1/s1
• InChIKey: FVNAZHSZNWPIAZ-NHCUHLMSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -3.5924206
• LogD (pH = 7.4): -0.33655968
• Log P: 2.297068
• Molar Refractivity: 103.7662 cm^3
• Polarizability: 40.913727 Å^3
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.223403
• H Acceptors: 4
• H Donor: 1

供应商提供(Chembridge)

• Log P: 1.68
• LOG S: -1.39
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1