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

• ChemBase编号: 498056
• 分子式: C27H34F3N3O3
• 平均质量: 505.5723696
• 单一同位素质量: 505.25522662
• SMILES: C(c1cc(N2CCN([C@H]3[C@H](CN(Cc4c(O)cccc4)CC3)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)Cc1ccccc1O
• InChI: InChI=1S/C27H34F3N3O3/c1-36-26(35)10-9-20-18-31(19-21-5-2-3-8-25(21)34)12-11-24(20)33-15-13-32(14-16-33)23-7-4-6-22(17-23)27(28,29)30/h2-8,17,20,24,34H,9-16,18-19H2,1H3/t20-,24+/m0/s1
• InChIKey: BNIRCAKRGHBXNZ-GBXCKJPGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.374868
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5159933
• LogD (pH = 7.4): 2.1215181
• Log P: 3.1583874
• 摩尔折射率: 134.6079 cm^3
• 极化性: 50.788242 Å^3
• 极化表面积: 56.25 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: 5
• 质子供体: 1
• Log P: 3.82
• LOG S: -5.08
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 7