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

• ChemBase编号: 409986
• 分子式: C30H40F3N3O4
• 平均质量: 563.6515096
• 单一同位素质量: 563.29709144
• SMILES: C(c1cc(N2CCN([C@H]3[C@H](CN(Cc4c(c(c(cc4)OC)C)OC)CC3)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)Cc1ccc(c(c1OC)C)OC
• InChI: InChI=1S/C30H40F3N3O4/c1-21-27(38-2)10-8-23(29(21)40-4)20-34-13-12-26(22(19-34)9-11-28(37)39-3)36-16-14-35(15-17-36)25-7-5-6-24(18-25)30(31,32)33/h5-8,10,18,22,26H,9,11-17,19-20H2,1-4H3/t22-,26+/m0/s1
• InChIKey: YBLIQASHVHJFBO-BKMJKUGQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.42664072
• LogD (pH = 7.4): 3.0815094
• Log P: 4.949729
• 摩尔折射率: 150.5946 cm^3
• 极化性: 56.991486 Å^3
• 极化表面积: 54.48 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: 6
• 质子供体: 0
• Log P: 4.99
• LOG S: -4.71
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 7