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

• ChemBase编号: 456462
• 分子式: C27H36FN3O2S
• 平均质量: 485.6570432
• 单一同位素质量: 485.25122663
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccc(SC)cc2)CCC(=O)OC)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1ccc(cc1)SC
• InChI: InChI=1S/C27H36FN3O2S/c1-33-27(32)12-9-22-20-29(19-21-7-10-23(34-2)11-8-21)14-13-25(22)30-15-17-31(18-16-30)26-6-4-3-5-24(26)28/h3-8,10-11,22,25H,9,12-20H2,1-2H3/t22-,25+/m0/s1
• InChIKey: FBPYHHRQVPUPGU-WIOPSUGQSA-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-{[4-(methylsulfanyl)phenyl]methyl}piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-3-yl]propanoate
• 别名: methyl 3-{(3S*,4R*)-4-[4-(2-fluorophenyl)-1-piperazinyl]-1-[4-(methylthio)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): 0.27257264
• LogD (pH = 7.4): 2.9059231
• Log P: 4.6447206
• 摩尔折射率: 139.6286 cm^3
• 极化性: 53.736942 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.73
• LOG S: -4.62
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7