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

• ChemBase编号: 499992
• 分子式: C29H38F3N3O4
• 平均质量: 549.6249296
• 单一同位素质量: 549.28144137
• SMILES: C(c1cc(N2CCN([C@H]3[C@H](CN(Cc4c(cc(cc4)OC)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(cc1OC)OC
• InChI: InChI=1S/C29H38F3N3O4/c1-37-25-9-7-22(27(18-25)38-2)20-33-12-11-26(21(19-33)8-10-28(36)39-3)35-15-13-34(14-16-35)24-6-4-5-23(17-24)29(30,31)32/h4-7,9,17-18,21,26H,8,10-16,19-20H2,1-3H3/t21-,26+/m0/s1
• InChIKey: KEYQLHXPHXDSIW-HFZDXXHNSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3S,4R)-1-[(2,4-dimethoxyphenyl)methyl]-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-1-[(2,4-dimethoxyphenyl)methyl]-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanoate
• 别名: methyl 3-((3S*,4R*)-1-(2,4-dimethoxybenzyl)-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): 0.031060278
• LogD (pH = 7.4): 2.6362455
• Log P: 4.4363074
• 摩尔折射率: 145.5534 cm^3
• 极化性: 55.232845 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: 4.5
• LOG S: -4.65
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 7