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

• ChemBase编号: 783361
• 分子式: C26H33F2N3O2
• 平均质量: 457.5559264
• 单一同位素质量: 457.25408375
• SMILES: N1([C@H]2[C@H](CN(Cc3c(F)cccc3)CC2)CCC(=O)OC)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1ccccc1F
• InChI: InChI=1S/C26H33F2N3O2/c1-33-26(32)11-10-21-19-29(18-20-6-2-3-7-22(20)27)13-12-24(21)30-14-16-31(17-15-30)25-9-5-4-8-23(25)28/h2-9,21,24H,10-19H2,1H3/t21-,24+/m0/s1
• InChIKey: DPLPCCYAJDUSKX-XUZZJYLKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.07351126
• LogD (pH = 7.4): 2.6587288
• Log P: 4.1592054
• 摩尔折射率: 127.0861 cm^3
• 极化性: 48.520775 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.31
• LOG S: -3.87
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7