(3R,4R)-1-(cyclopent-1-ene-1-carbonyl)-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-ol

• ChemBase ID: 669629
• Molecular Formular: C21H28FN3O2
• Molecular Mass: 373.4643232
• Monoisotopic Mass: 373.21655537
• SMILES: N1(C(=O)C2=CCCC2)C[C@H]([C@H](N2CCN(c3c(F)cccc3)CC2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)C(=O)C1=CCCC1
• InChI: InChI=1S/C21H28FN3O2/c22-17-7-3-4-8-18(17)23-11-13-24(14-12-23)19-9-10-25(15-20(19)26)21(27)16-5-1-2-6-16/h3-5,7-8,19-20,26H,1-2,6,9-15H2/t19-,20-/m1/s1
• InChIKey: NBWDVFSDICRFLC-WOJBJXKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-(cyclopent-1-ene-1-carbonyl)-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-(cyclopent-1-ene-1-carbonyl)-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-ol
• Synonyms: (3R*,4R*)-1-(1-cyclopenten-1-ylcarbonyl)-4-[4-(2-fluorophenyl)-1-piperazinyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2042675
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.30070966
• LogD (pH = 7.4): 1.8739631
• Log P: 2.1538382
• Molar Refractivity: 105.0496 cm^3
• Polarizability: 39.68577 Å^3
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.4
• LOG S: -3.76
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 3