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

• ChemBase编号: 379067
• 分子式: C27H33F4N3O2
• 平均质量: 507.5634328
• 单一同位素质量: 507.25089019
• SMILES: C(c1cc(N2CCN([C@H]3[C@H](CN(CC3)Cc3ccc(F)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)Cc1ccc(cc1)F
• InChI: InChI=1S/C27H33F4N3O2/c1-36-26(35)10-7-21-19-32(18-20-5-8-23(28)9-6-20)12-11-25(21)34-15-13-33(14-16-34)24-4-2-3-22(17-24)27(29,30)31/h2-6,8-9,17,21,25H,7,10-16,18-19H2,1H3/t21-,25+/m0/s1
• InChIKey: IXYMNMIIENRJQH-SQJMNOBHSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3S,4R)-1-[(4-fluorophenyl)methyl]-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-1-[(4-fluorophenyl)methyl]-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanoate
• 别名: methyl 3-((3S*,4R*)-1-(4-fluorobenzyl)-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): 0.3902879
• LogD (pH = 7.4): 3.0322347
• Log P: 4.894352
• 摩尔折射率: 132.8434 cm^3
• 极化性: 49.878067 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: 4.63
• LOG S: -6.11
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7