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

• ChemBase编号: 342544
• 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)Cc3ncccc3)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)Cc1ccccn1
• InChI: InChI=1S/C26H33F3N4O2/c1-35-25(34)9-8-20-18-31(19-22-6-2-3-11-30-22)12-10-24(20)33-15-13-32(14-16-33)23-7-4-5-21(17-23)26(27,28)29/h2-7,11,17,20,24H,8-10,12-16,18-19H2,1H3/t20-,24+/m0/s1
• InChIKey: AZWYERBMXBSWEV-GBXCKJPGSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3S,4R)-1-(pyridin-2-ylmethyl)-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-1-(pyridin-2-ylmethyl)-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanoate
• 别名: methyl 3-((3S*,4R*)-1-(2-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): -0.28021365
• LogD (pH = 7.4): 1.9994006
• Log P: 3.6154497
• 摩尔折射率: 129.9479 cm^3
• 极化性: 49.282402 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: -4.66
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 7