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

• ChemBase编号: 331402
• 分子式: C25H32F3N3O2S
• 平均质量: 495.6006896
• 单一同位素质量: 495.21673294
• SMILES: C(c1cc(N2CCN([C@H]3[C@H](CN(Cc4sccc4)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)Cc1cccs1
• InChI: InChI=1S/C25H32F3N3O2S/c1-33-24(32)8-7-19-17-29(18-22-6-3-15-34-22)10-9-23(19)31-13-11-30(12-14-31)21-5-2-4-20(16-21)25(26,27)28/h2-6,15-16,19,23H,7-14,17-18H2,1H3/t19-,23+/m0/s1
• InChIKey: RZNSHXXCABWUSH-WMZHIEFXSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3S,4R)-1-(thiophen-2-ylmethyl)-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-1-(thiophen-2-ylmethyl)-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanoate
• 别名: methyl 3-((3S*,4R*)-1-(2-thienylmethyl)-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): -0.14583148
• LogD (pH = 7.4): 2.501623
• Log P: 4.6645317
• 摩尔折射率: 129.5169 cm^3
• 极化性: 48.871113 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.13
• LOG S: -4.94
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7