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

• ChemBase编号: 373641
• 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(CC2)Cc2cc(c(cc2)OC)C)CCC(=O)OC)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1ccc(c(c1)C)OC
• InChI: InChI=1S/C28H38FN3O3/c1-21-18-22(8-10-27(21)34-2)19-30-13-12-25(23(20-30)9-11-28(33)35-3)31-14-16-32(17-15-31)26-7-5-4-6-24(26)29/h4-8,10,18,23,25H,9,11-17,19-20H2,1-3H3/t23-,25+/m0/s1
• InChIKey: LYAZIDSWSWNZHT-UKILVPOCSA-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-3-methylphenyl)methyl]piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl]propanoate
• 别名: methyl 3-[(3S*,4R*)-4-[4-(2-fluorophenyl)-1-piperazinyl]-1-(4-methoxy-3-methylbenzyl)-3-piperidinyl]propanoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.14146194
• LogD (pH = 7.4): 2.438708
• Log P: 4.372254
• 摩尔折射率: 138.3741 cm^3
• 极化性: 53.13767 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: 3.59
• LOG S: -4.37
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 7