methyl 3-[(3S,4R)-4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-1-{[2-(trifluoromethyl)phenyl]methyl}piperidin-3-yl]propanoate

• ChemBase ID: 556050
• Molecular Formular: C28H35F3N2O4
• Molecular Mass: 520.5837096
• Monoisotopic Mass: 520.25489227
• SMILES: N1([C@H]2[C@H](CN(Cc3c(C(F)(F)F)cccc3)CC2)CCC(=O)OC)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCc2c(C1)cc(c(c2)OC)OC)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C28H35F3N2O4/c1-35-25-14-19-10-13-33(18-22(19)15-26(25)36-2)24-11-12-32(17-21(24)8-9-27(34)37-3)16-20-6-4-5-7-23(20)28(29,30)31/h4-7,14-15,21,24H,8-13,16-18H2,1-3H3/t21-,24+/m0/s1
• InChIKey: GDQBPGKXZREHLE-XUZZJYLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(3S,4R)-4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-1-{[2-(trifluoromethyl)phenyl]methyl}piperidin-3-yl]propanoate
• IUPAC Traditional name: methyl 3-[(3S,4R)-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-{[2-(trifluoromethyl)phenyl]methyl}piperidin-3-yl]propanoate
• Synonyms: methyl 3-{(3S*,4R*)-4-(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-1-[2-(trifluoromethyl)benzyl]-3-piperidinyl}propanoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.834251
• LogD (pH = 7.4): 3.164145
• Log P: 4.4624295
• Molar Refractivity: 136.927 cm^3
• Polarizability: 52.16526 Å^3
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.36
• LOG S: -4.08
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 6