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

• ChemBase编号: 530246
• 分子式: C30H34F3N3O4
• 平均质量: 557.6038696
• 单一同位素质量: 557.25014124
• SMILES: c1(c(=O)c2c(oc1)cccc2)CN1C[C@@H]([C@H](N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CC1)CCC(=O)OC
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1cccc(c1)C(F)(F)F)Cc1coc2c(c1=O)cccc2
• InChI: InChI=1S/C30H34F3N3O4/c1-39-28(37)10-9-21-18-34(19-22-20-40-27-8-3-2-7-25(27)29(22)38)12-11-26(21)36-15-13-35(14-16-36)24-6-4-5-23(17-24)30(31,32)33/h2-8,17,20-21,26H,9-16,18-19H2,1H3/t21-,26+/m0/s1
• InChIKey: XDGVKMJGUSCQCE-HFZDXXHNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9705967
• LogD (pH = 7.4): 3.2471135
• Log P: 4.330014
• 摩尔折射率: 147.173 cm^3
• 极化性: 55.48868 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.73
• LOG S: -4.98
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 7