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

• ChemBase ID: 465985
• Molecular Formular: C29H41N3O4
• Molecular Mass: 495.65354
• Monoisotopic Mass: 495.30970681
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccc(cc2)OCC)CCC(=O)OC)CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: CCOc1ccc(cc1)CN1CC[C@H]([C@H](C1)CCC(=O)OC)N1CCN(CC1)c1ccccc1OC
• InChI: InChI=1S/C29H41N3O4/c1-4-36-25-12-9-23(10-13-25)21-30-16-15-26(24(22-30)11-14-29(33)35-3)31-17-19-32(20-18-31)27-7-5-6-8-28(27)34-2/h5-10,12-13,24,26H,4,11,14-22H2,1-3H3/t24-,26+/m0/s1
• InChIKey: QNWKUSBOHJKMIR-AZGAKELHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.69471085
• LogD (pH = 7.4): 1.9821569
• Log P: 3.915267
• Molar Refractivity: 144.3283 cm^3
• Polarizability: 56.082275 Å^3
• Polar Surface Area: 54.48 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.78
• LOG S: -4.12
• Polar Surface Area: 54.48 Å^2
• Rotatable Bonds: 7