methyl 3-[(3S,4R)-1-[(2,4-dimethoxyphenyl)methyl]-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanoate

• ChemBase ID: 499992
• Molecular Formular: C29H38F3N3O4
• Molecular Mass: 549.6249296
• Monoisotopic Mass: 549.28144137
• SMILES: C(c1cc(N2CCN([C@H]3[C@H](CN(Cc4c(cc(cc4)OC)OC)CC3)CCC(=O)OC)CC2)ccc1)(F)(F)F
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1cccc(c1)C(F)(F)F)Cc1ccc(cc1OC)OC
• InChI: InChI=1S/C29H38F3N3O4/c1-37-25-9-7-22(27(18-25)38-2)20-33-12-11-26(21(19-33)8-10-28(36)39-3)35-15-13-34(14-16-35)24-6-4-5-23(17-24)29(30,31)32/h4-7,9,17-18,21,26H,8,10-16,19-20H2,1-3H3/t21-,26+/m0/s1
• InChIKey: KEYQLHXPHXDSIW-HFZDXXHNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(3S,4R)-1-[(2,4-dimethoxyphenyl)methyl]-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanoate
• IUPAC Traditional name: methyl 3-[(3S,4R)-1-[(2,4-dimethoxyphenyl)methyl]-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanoate
• Synonyms: methyl 3-((3S*,4R*)-1-(2,4-dimethoxybenzyl)-4-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-3-piperidinyl)propanoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.031060278
• LogD (pH = 7.4): 2.6362455
• Log P: 4.4363074
• Molar Refractivity: 145.5534 cm^3
• Polarizability: 55.232845 Å^3
• Polar Surface Area: 54.48 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.5
• LOG S: -4.65
• Polar Surface Area: 54.48 Å^2
• Rotatable Bonds: 7