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

• ChemBase ID: 376457
• Molecular Formular: C27H36ClN3O3
• Molecular Mass: 486.04604
• Monoisotopic Mass: 485.24451971
• SMILES: N1([C@H]2[C@H](CN(Cc3c(Cl)cccc3)CC2)CCC(=O)OC)CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1OC)Cc1ccccc1Cl
• InChI: InChI=1S/C27H36ClN3O3/c1-33-26-10-6-5-9-25(26)31-17-15-30(16-18-31)24-13-14-29(19-21-7-3-4-8-23(21)28)20-22(24)11-12-27(32)34-2/h3-10,22,24H,11-20H2,1-2H3/t22-,24+/m0/s1
• InChIKey: RTQGIZXEEYMKKV-LADGPHEKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.04182109
• LogD (pH = 7.4): 2.6578379
• Log P: 4.320175
• Molar Refractivity: 137.9213 cm^3
• Polarizability: 53.586685 Å^3
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.04
• LOG S: -3.96
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 7