methyl 3-[(3S,4R)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]propanoate

• ChemBase ID: 441327
• Molecular Formular: C27H36ClN3O4
• Molecular Mass: 502.04544
• Monoisotopic Mass: 501.23943433
• SMILES: N1([C@H]2[C@H](CN(Cc3c(ccc(c3)Cl)O)CC2)CCC(=O)OC)CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1OC)Cc1cc(Cl)ccc1O
• InChI: InChI=1S/C27H36ClN3O4/c1-34-26-6-4-3-5-24(26)31-15-13-30(14-16-31)23-11-12-29(18-20(23)7-10-27(33)35-2)19-21-17-22(28)8-9-25(21)32/h3-6,8-9,17,20,23,32H,7,10-16,18-19H2,1-2H3/t20-,23+/m0/s1
• InChIKey: BZTAYBGYBFYVFY-NZQKXSOJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(3S,4R)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]propanoate
• IUPAC Traditional name: methyl 3-[(3S,4R)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]propanoate
• Synonyms: methyl 3-{(3S*,4R*)-1-(5-chloro-2-hydroxybenzyl)-4-[4-(2-methoxyphenyl)-1-piperazinyl]-3-piperidinyl}propanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.8863015
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.48833448
• LogD (pH = 7.4): 2.2085953
• Log P: 2.7704642
• Molar Refractivity: 139.9022 cm^3
• Polarizability: 54.18769 Å^3
• Polar Surface Area: 65.48 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.67
• LOG S: -4.61
• Polar Surface Area: 65.48 Å^2
• Rotatable Bonds: 7