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

• ChemBase编号: 838041
• 分子式: C29H40FN3O3
• 平均质量: 497.6446032
• 单一同位素质量: 497.30537038
• SMILES: N1([C@H]2[C@H](CN(Cc3c(c(c(cc3)OC)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)Cc1ccc(c(c1C)C)OC
• InChI: InChI=1S/C29H40FN3O3/c1-21-22(2)28(35-3)11-9-23(21)19-31-14-13-26(24(20-31)10-12-29(34)36-4)32-15-17-33(18-16-32)27-8-6-5-7-25(27)30/h5-9,11,24,26H,10,12-20H2,1-4H3/t24-,26+/m0/s1
• InChIKey: YIFSNKVRMNAKIZ-AZGAKELHSA-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-methoxy-2,3-dimethylphenyl)methyl]piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-3-yl]propanoate
• 别名: methyl 3-[(3S*,4R*)-4-[4-(2-fluorophenyl)-1-piperazinyl]-1-(4-methoxy-2,3-dimethylbenzyl)-3-piperidinyl]propanoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.26034534
• LogD (pH = 7.4): 2.7354722
• Log P: 4.885675
• 摩尔折射率: 143.4153 cm^3
• 极化性: 54.901684 Å^3
• 极化表面积: 45.25 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: 5
• 质子供体: 0
• Log P: 3.99
• LOG S: -4.31
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 7