(3R,4R)-1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-ol

• ChemBase ID: 724066
• Molecular Formular: C24H29ClFN3O
• Molecular Mass: 429.9579632
• Monoisotopic Mass: 429.19831846
• SMILES: N1([C@H]2[C@@H](CN(C/C(=C/c3ccccc3)/Cl)CC2)O)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: Cl/C(=C\c1ccccc1)/CN1CC[C@H]([C@@H](C1)O)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C24H29ClFN3O/c25-20(16-19-6-2-1-3-7-19)17-27-11-10-23(24(30)18-27)29-14-12-28(13-15-29)22-9-5-4-8-21(22)26/h1-9,16,23-24,30H,10-15,17-18H2/b20-16-/t23-,24-/m1/s1
• InChIKey: YDFMVXPDEBPNAS-MOKSLOSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-ol
• Synonyms: (3R*,4R*)-1-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]-4-[4-(2-fluorophenyl)-1-piperazinyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.223173
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3741441
• LogD (pH = 7.4): 3.3017428
• Log P: 3.9787745
• Molar Refractivity: 122.9487 cm^3
• Polarizability: 46.685345 Å^3
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.28
• LOG S: -4.13
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 5