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

• ChemBase ID: 862971
• Molecular Formular: C28H39N3O3
• Molecular Mass: 465.62756
• Monoisotopic Mass: 465.29914212
• SMILES: N1([C@H]2[C@H](CN(Cc3c(C)cccc3)CC2)CCC(=O)OC)CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1OC)Cc1ccccc1C
• InChI: InChI=1S/C28H39N3O3/c1-22-8-4-5-9-23(22)20-29-15-14-25(24(21-29)12-13-28(32)34-3)30-16-18-31(19-17-30)26-10-6-7-11-27(26)33-2/h4-11,24-25H,12-21H2,1-3H3/t24-,25+/m0/s1
• InChIKey: MNLMTMOMQOCRRO-LOSJGSFVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.63029045
• LogD (pH = 7.4): 1.8537961
• Log P: 4.229552
• Molar Refractivity: 138.1577 cm^3
• Polarizability: 53.49551 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: 3.78
• LOG S: -3.86
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 7