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

• ChemBase ID: 621865
• Molecular Formular: C28H35ClFN3O2
• Molecular Mass: 500.0478032
• Monoisotopic Mass: 499.24018328
• SMILES: N1([C@H]2[C@H](CN(C/C(=C/c3ccccc3)/Cl)CC2)CCC(=O)OC)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)C/C(=C/c1ccccc1)/Cl
• InChI: InChI=1S/C28H35ClFN3O2/c1-35-28(34)12-11-23-20-31(21-24(29)19-22-7-3-2-4-8-22)14-13-26(23)32-15-17-33(18-16-32)27-10-6-5-9-25(27)30/h2-10,19,23,26H,11-18,20-21H2,1H3/b24-19-/t23-,26+/m0/s1
• InChIKey: QYURCIXAAKBTGZ-MDEONSAVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(3S,4R)-1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanoate
• IUPAC Traditional name: methyl 3-[(3S,4R)-1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanoate
• Synonyms: methyl 3-{(3S*,4R*)-1-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]-4-[4-(2-fluorophenyl)-1-piperazinyl]-3-piperidinyl}propanoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2643827
• LogD (pH = 7.4): 3.563412
• Log P: 4.8631825
• Molar Refractivity: 141.9045 cm^3
• Polarizability: 54.199432 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.14
• LOG S: -5.3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 8