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

• ChemBase编号: 648032
• 分子式: C28H36FN3O2
• 平均质量: 465.6027432
• 单一同位素质量: 465.27915563
• SMILES: N1(C2Cc3c(C2)cccc3)C[C@@H]([C@H](N2CCN(c3c(F)cccc3)CC2)CC1)CCC(=O)OC
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C28H36FN3O2/c1-34-28(33)11-10-23-20-32(24-18-21-6-2-3-7-22(21)19-24)13-12-26(23)30-14-16-31(17-15-30)27-9-5-4-8-25(27)29/h2-9,23-24,26H,10-20H2,1H3/t23-,26+/m0/s1
• InChIKey: QJLXLGQNEOTNQX-JYFHCDHNSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanoate
• 别名: methyl 3-{(3S*,4R*)-1-(2,3-dihydro-1H-inden-2-yl)-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): -0.24641067
• LogD (pH = 7.4): 1.8462783
• Log P: 4.4048204
• 摩尔折射率: 134.6045 cm^3
• 极化性: 51.654293 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.91
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6