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

• ChemBase编号: 473981
• 分子式: C28H36F3N3O3
• 平均质量: 519.5989496
• 单一同位素质量: 519.27087669
• SMILES: C(c1cc(N2CCN([C@H]3[C@H](CN(CC3)Cc3cc(OC)ccc3)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)Cc1cccc(c1)OC
• InChI: InChI=1S/C28H36F3N3O3/c1-36-25-8-3-5-21(17-25)19-32-12-11-26(22(20-32)9-10-27(35)37-2)34-15-13-33(14-16-34)24-7-4-6-23(18-24)28(29,30)31/h3-8,17-18,22,26H,9-16,19-20H2,1-2H3/t22-,26+/m0/s1
• InChIKey: UMTVKSCYFQQTIC-BKMJKUGQSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3S,4R)-1-[(3-methoxyphenyl)methyl]-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-1-[(3-methoxyphenyl)methyl]-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanoate
• 别名: methyl 3-((3S*,4R*)-1-(3-methoxybenzyl)-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): -0.11180502
• LogD (pH = 7.4): 2.5778036
• Log P: 4.593979
• 摩尔折射率: 139.0902 cm^3
• 极化性: 52.688274 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: 4.41
• LOG S: -5.51
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 7