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

• ChemBase编号: 709945
• 分子式: C27H33F4N3O2
• 平均质量: 507.5634328
• 单一同位素质量: 507.25089019
• SMILES: C(c1c(CN2C[C@@H]([C@H](N3CCN(c4c(F)cccc4)CC3)CC2)CCC(=O)OC)cccc1)(F)(F)F
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C27H33F4N3O2/c1-36-26(35)11-10-21-19-32(18-20-6-2-3-7-22(20)27(29,30)31)13-12-24(21)33-14-16-34(17-15-33)25-9-5-4-8-23(25)28/h2-9,21,24H,10-19H2,1H3/t21-,24+/m0/s1
• InChIKey: IEPWGSRXHPNIHD-XUZZJYLKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.794812
• LogD (pH = 7.4): 3.3833776
• Log P: 4.894352
• 摩尔折射率: 132.8434 cm^3
• 极化性: 49.879314 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.05
• LOG S: -4.72
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7