methyl 3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-3-yl]propanoate

• ChemBase ID: 662639
• Molecular Formular: C29H38FN3O3
• Molecular Mass: 495.6287232
• Monoisotopic Mass: 495.28972031
• SMILES: N1([C@H]2[C@H](CN(Cc3c(OCC=C)cccc3)CC2)CCC(=O)OC)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: C=CCOc1ccccc1CN1CC[C@H]([C@H](C1)CCC(=O)OC)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C29H38FN3O3/c1-3-20-36-28-11-7-4-8-24(28)22-31-15-14-26(23(21-31)12-13-29(34)35-2)32-16-18-33(19-17-32)27-10-6-5-9-25(27)30/h3-11,23,26H,1,12-22H2,2H3/t23-,26+/m0/s1
• InChIKey: TVHAMNMBIUTDHF-JYFHCDHNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-3-yl]propanoate
• IUPAC Traditional name: methyl 3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-3-yl]propanoate
• Synonyms: methyl 3-{(3S*,4R*)-1-[2-(allyloxy)benzyl]-4-[4-(2-fluorophenyl)-1-piperazinyl]-3-piperidinyl}propanoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.24980591
• LogD (pH = 7.4): 2.8745759
• Log P: 4.590082
• Molar Refractivity: 142.4956 cm^3
• Polarizability: 54.812675 Å^3
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.86
• LOG S: -4.07
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 10