methyl 3-[(3S,4R)-1-[(2,6-difluorophenyl)methyl]-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanoate

• ChemBase编号: 838434
• 分子式: C27H32F5N3O2
• 平均质量: 525.553896
• 单一同位素质量: 525.24146838
• SMILES: c1(CN2C[C@@H]([C@H](N3CCN(c4cc(C(F)(F)F)ccc4)CC3)CC2)CCC(=O)OC)c(F)cccc1F
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1cccc(c1)C(F)(F)F)Cc1c(F)cccc1F
• InChI: InChI=1S/C27H32F5N3O2/c1-37-26(36)9-8-19-17-33(18-22-23(28)6-3-7-24(22)29)11-10-25(19)35-14-12-34(13-15-35)21-5-2-4-20(16-21)27(30,31)32/h2-7,16,19,25H,8-15,17-18H2,1H3/t19-,25+/m0/s1
• InChIKey: VILDUUOFTLLXRN-UQBPGWFLSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3S,4R)-1-[(2,6-difluorophenyl)methyl]-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-1-[(2,6-difluorophenyl)methyl]-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanoate
• 别名: methyl 3-((3S*,4R*)-1-(2,6-difluorobenzyl)-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): 1.285127
• LogD (pH = 7.4): 3.4757125
• Log P: 5.037054
• 摩尔折射率: 133.0598 cm^3
• 极化性: 49.639256 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: 4.77
• LOG S: -5.52
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7