methyl 3-[(3S,4R)-1-[(2,5-difluorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanoate

• ChemBase编号: 501499
• 分子式: C26H32F3N3O2
• 平均质量: 475.5463896
• 单一同位素质量: 475.24466194
• SMILES: N1([C@H]2[C@H](CN(Cc3c(ccc(c3)F)F)CC2)CCC(=O)OC)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1cc(F)ccc1F
• InChI: InChI=1S/C26H32F3N3O2/c1-34-26(33)9-6-19-17-30(18-20-16-21(27)7-8-22(20)28)11-10-24(19)31-12-14-32(15-13-31)25-5-3-2-4-23(25)29/h2-5,7-8,16,19,24H,6,9-15,17-18H2,1H3/t19-,24+/m0/s1
• InChIKey: YWTALFRHYOFDSJ-YADARESESA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3S,4R)-1-[(2,5-difluorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-1-[(2,5-difluorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanoate
• 别名: methyl 3-{(3S*,4R*)-1-(2,5-difluorobenzyl)-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): 0.66949695
• LogD (pH = 7.4): 3.0315964
• Log P: 4.3019075
• 摩尔折射率: 127.3025 cm^3
• 极化性: 48.2256 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: 3.46
• LOG S: -4.41
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7