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

• ChemBase编号: 740311
• 分子式: C28H38FN3O2
• 平均质量: 467.6186232
• 单一同位素质量: 467.29480569
• SMILES: N1([C@H]2[C@H](CN(Cc3c(ccc(c3)C)C)CC2)CCC(=O)OC)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1cc(C)ccc1C
• InChI: InChI=1S/C28H38FN3O2/c1-21-8-9-22(2)24(18-21)20-30-13-12-26(23(19-30)10-11-28(33)34-3)31-14-16-32(17-15-31)27-7-5-4-6-25(27)29/h4-9,18,23,26H,10-17,19-20H2,1-3H3/t23-,26+/m0/s1
• InChIKey: MVSPSUMLPJZLKN-JYFHCDHNSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3S,4R)-1-[(2,5-dimethylphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-1-[(2,5-dimethylphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanoate
• 别名: methyl 3-{(3S*,4R*)-1-(2,5-dimethylbenzyl)-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): 0.36418745
• LogD (pH = 7.4): 2.6477528
• Log P: 5.0433464
• 摩尔折射率: 136.9521 cm^3
• 极化性: 52.382458 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.12
• LOG S: -4.52
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7