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

• ChemBase编号: 774734
• 分子式: C28H36F3N3O3
• 平均质量: 519.5989496
• 单一同位素质量: 519.27087669
• SMILES: C(c1ccc(CN2C[C@@H]([C@H](N3CCN(c4c(OC)cccc4)CC3)CC2)CCC(=O)OC)cc1)(F)(F)F
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1OC)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C28H36F3N3O3/c1-36-26-6-4-3-5-25(26)34-17-15-33(16-18-34)24-13-14-32(20-22(24)9-12-27(35)37-2)19-21-7-10-23(11-8-21)28(29,30)31/h3-8,10-11,22,24H,9,12-20H2,1-2H3/t22-,24+/m0/s1
• InChIKey: SVJGVIPIFAQVDK-LADGPHEKSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-{[4-(trifluoromethyl)phenyl]methyl}piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-{[4-(trifluoromethyl)phenyl]methyl}piperidin-3-yl]propanoate
• 别名: methyl 3-{(3S*,4R*)-4-[4-(2-methoxyphenyl)-1-piperazinyl]-1-[4-(trifluoromethyl)benzyl]-3-piperidinyl}propanoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.05341584
• LogD (pH = 7.4): 2.6234615
• Log P: 4.593979
• 摩尔折射率: 139.0902 cm^3
• 极化性: 52.68936 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.21
• LOG S: -5.22
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 7