methyl 3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(naphthalen-1-ylmethyl)piperidin-3-yl]propanoate

• ChemBase ID: 330982
• Molecular Formular: C30H36FN3O2
• Molecular Mass: 489.6241432
• Monoisotopic Mass: 489.27915563
• SMILES: N1([C@H]2[C@H](CN(Cc3c4c(ccc3)cccc4)CC2)CCC(=O)OC)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1cccc2c1cccc2
• InChI: InChI=1S/C30H36FN3O2/c1-36-30(35)14-13-25-22-32(21-24-9-6-8-23-7-2-3-10-26(23)24)16-15-28(25)33-17-19-34(20-18-33)29-12-5-4-11-27(29)31/h2-12,25,28H,13-22H2,1H3/t25-,28+/m0/s1
• InChIKey: AUTXDQHJVNDOFP-LBNVMWSVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(naphthalen-1-ylmethyl)piperidin-3-yl]propanoate
• IUPAC Traditional name: methyl 3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(naphthalen-1-ylmethyl)piperidin-3-yl]propanoate
• Synonyms: methyl 3-[(3S*,4R*)-4-[4-(2-fluorophenyl)-1-piperazinyl]-1-(1-naphthylmethyl)-3-piperidinyl]propanoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.30153105
• LogD (pH = 7.4): 2.4243407
• Log P: 5.0059805
• Molar Refractivity: 143.3199 cm^3
• Polarizability: 56.37531 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.34
• LOG S: -4.78
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 7