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

• ChemBase编号: 434775
• 分子式: C29H38F3N3O3
• 平均质量: 533.6255296
• 单一同位素质量: 533.28652675
• SMILES: C(c1cc(N2CCN([C@H]3[C@H](CN(CC3)Cc3ccc(cc3)OCC)CCC(=O)OC)CC2)ccc1)(F)(F)F
• Canonical SMILES: CCOc1ccc(cc1)CN1CC[C@H]([C@H](C1)CCC(=O)OC)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C29H38F3N3O3/c1-3-38-26-10-7-22(8-11-26)20-33-14-13-27(23(21-33)9-12-28(36)37-2)35-17-15-34(16-18-35)25-6-4-5-24(19-25)29(30,31)32/h4-8,10-11,19,23,27H,3,9,12-18,20-21H2,1-2H3/t23-,27+/m0/s1
• InChIKey: KHYANIWVWNCNBY-WNCULLNHSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3S,4R)-1-[(4-ethoxyphenyl)methyl]-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-1-[(4-ethoxyphenyl)methyl]-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanoate
• 别名: methyl 3-((3S*,4R*)-1-(4-ethoxybenzyl)-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): 0.2378377
• LogD (pH = 7.4): 2.9285462
• Log P: 4.950787
• 摩尔折射率: 143.8388 cm^3
• 极化性: 54.520367 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.94
• LOG S: -5.58
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 7