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

• ChemBase编号: 386526
• 分子式: C28H36F3N3O2
• 平均质量: 503.5995496
• 单一同位素质量: 503.27596207
• SMILES: C(c1cc(N2CCN([C@H]3[C@H](CN(CC3)Cc3ccc(cc3)C)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(cc1)C
• InChI: InChI=1S/C28H36F3N3O2/c1-21-6-8-22(9-7-21)19-32-13-12-26(23(20-32)10-11-27(35)36-2)34-16-14-33(15-17-34)25-5-3-4-24(18-25)28(29,30)31/h3-9,18,23,26H,10-17,19-20H2,1-2H3/t23-,26+/m0/s1
• InChIKey: BAVZFWOPJPUZLZ-JYFHCDHNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.35865846
• LogD (pH = 7.4): 3.019338
• Log P: 5.2650714
• 摩尔折射率: 137.6682 cm^3
• 极化性: 51.905575 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 4.99
• LOG S: -6.34
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7