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

• ChemBase ID: 343331
• Molecular Formular: C28H38FN3O4
• Molecular Mass: 499.6174232
• Monoisotopic Mass: 499.28463493
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2cc(c(cc2)OC)OC)CCC(=O)OC)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C28H38FN3O4/c1-34-26-10-8-21(18-27(26)35-2)19-30-13-12-24(22(20-30)9-11-28(33)36-3)31-14-16-32(17-15-31)25-7-5-4-6-23(25)29/h4-8,10,18,22,24H,9,11-17,19-20H2,1-3H3/t22-,24+/m0/s1
• InChIKey: JTJRUEJLYROOPA-LADGPHEKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.56726646
• LogD (pH = 7.4): 2.0537617
• Log P: 3.7011611
• Molar Refractivity: 139.7961 cm^3
• Polarizability: 53.89981 Å^3
• Polar Surface Area: 54.48 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.83
• LOG S: -3.54
• Polar Surface Area: 54.48 Å^2
• Rotatable Bonds: 7