methyl 3-[(3S,4R)-1-[(4-hydroxy-3-methoxyphenyl)methyl]-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanoate

• ChemBase编号: 658439
• 分子式: C28H36F3N3O4
• 平均质量: 535.5983496
• 单一同位素质量: 535.26579131
• SMILES: C(c1cc(N2CCN([C@H]3[C@H](CN(CC3)Cc3cc(c(cc3)O)OC)CCC(=O)OC)CC2)ccc1)(F)(F)F
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1cccc(c1)C(F)(F)F)Cc1ccc(c(c1)OC)O
• InChI: InChI=1S/C28H36F3N3O4/c1-37-26-16-20(6-8-25(26)35)18-32-11-10-24(21(19-32)7-9-27(36)38-2)34-14-12-33(13-15-34)23-5-3-4-22(17-23)28(29,30)31/h3-6,8,16-17,21,24,35H,7,9-15,18-19H2,1-2H3/t21-,24+/m0/s1
• InChIKey: LTBQDCWPRILMTG-XUZZJYLKSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3S,4R)-1-[(4-hydroxy-3-methoxyphenyl)methyl]-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-1-[(4-hydroxy-3-methoxyphenyl)methyl]-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanoate
• 别名: methyl 3-((3S*,4R*)-1-(4-hydroxy-3-methoxybenzyl)-4-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-3-piperidinyl)propanoate

理论计算性质

JChem

• Acid pKa: 10.048701
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.24730484
• LogD (pH = 7.4): 2.4090927
• Log P: 3.8751745
• 摩尔折射率: 141.0711 cm^3
• 极化性: 53.335583 Å^3
• 极化表面积: 65.48 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.67
• LOG S: -5.41
• 极化表面积: 65.48 Å^2
• 可自由旋转的化学键: 7