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

• ChemBase编号: 679000
• 分子式: C26H33F3N4O2
• 平均质量: 490.5610296
• 单一同位素质量: 490.25556098
• SMILES: C(c1cc(N2CCN([C@H]3[C@H](CN(CC3)Cc3cnccc3)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)Cc1cccnc1
• InChI: InChI=1S/C26H33F3N4O2/c1-35-25(34)8-7-21-19-31(18-20-4-3-10-30-17-20)11-9-24(21)33-14-12-32(13-15-33)23-6-2-5-22(16-23)26(27,28)29/h2-6,10,16-17,21,24H,7-9,11-15,18-19H2,1H3/t21-,24+/m0/s1
• InChIKey: JTKGZENPCGLGFO-XUZZJYLKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.96774036
• LogD (pH = 7.4): 1.6842535
• Log P: 3.5339777
• 摩尔折射率: 130.4701 cm^3
• 极化性: 49.281597 Å^3
• 极化表面积: 48.91 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: 5
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.2
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 7