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

• ChemBase编号: 453701
• 分子式: C28H38FN3O3
• 平均质量: 483.6180232
• 单一同位素质量: 483.28972031
• SMILES: N1([C@H]2[C@H](CN(Cc3c(OCC)cccc3)CC2)CCC(=O)OC)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: CCOc1ccccc1CN1CC[C@H]([C@H](C1)CCC(=O)OC)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C28H38FN3O3/c1-3-35-27-11-7-4-8-23(27)21-30-15-14-25(22(20-30)12-13-28(33)34-2)31-16-18-32(19-17-31)26-10-6-5-9-24(26)29/h4-11,22,25H,3,12-21H2,1-2H3/t22-,25+/m0/s1
• InChIKey: LEXFFKMRKXLUMP-WIOPSUGQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.111270025
• LogD (pH = 7.4): 2.5159361
• Log P: 4.21564
• 摩尔折射率: 138.0815 cm^3
• 极化性: 53.21367 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.62
• LOG S: -4.0
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 7