methyl 3-[(3S,4R)-1-[(2-ethoxyphenyl)methyl]-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanoate

• ChemBase编号: 492904
• 分子式: C29H38F3N3O3
• 平均质量: 533.6255296
• 单一同位素质量: 533.28652675
• SMILES: C(c1cc(N2CCN([C@H]3[C@H](CN(Cc4c(OCC)cccc4)CC3)CCC(=O)OC)CC2)ccc1)(F)(F)F
• Canonical SMILES: CCOc1ccccc1CN1CC[C@H]([C@H](C1)CCC(=O)OC)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C29H38F3N3O3/c1-3-38-27-10-5-4-7-23(27)21-33-14-13-26(22(20-33)11-12-28(36)37-2)35-17-15-34(16-18-35)25-9-6-8-24(19-25)29(30,31)32/h4-10,19,22,26H,3,11-18,20-21H2,1-2H3/t22-,26+/m0/s1
• InChIKey: CSLREHJRPYXZKU-BKMJKUGQSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3S,4R)-1-[(2-ethoxyphenyl)methyl]-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-1-[(2-ethoxyphenyl)methyl]-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanoate
• 别名: methyl 3-((3S*,4R*)-1-(2-ethoxybenzyl)-4-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-3-piperidinyl)propanoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.36880362
• LogD (pH = 7.4): 3.0439548
• Log P: 4.950787
• 摩尔折射率: 143.8388 cm^3
• 极化性: 54.5206 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.94
• LOG S: -5.29
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 7