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

• ChemBase编号: 686790
• 分子式: C28H39N3O5
• 平均质量: 497.62636
• 单一同位素质量: 497.28897136
• SMILES: N1([C@H]2[C@H](CN(Cc3c(ccc(c3)OC)O)CC2)CCC(=O)OC)CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1OC)Cc1cc(OC)ccc1O
• InChI: InChI=1S/C28H39N3O5/c1-34-23-9-10-26(32)22(18-23)20-29-13-12-24(21(19-29)8-11-28(33)36-3)30-14-16-31(17-15-30)25-6-4-5-7-27(25)35-2/h4-7,9-10,18,21,24,32H,8,11-17,19-20H2,1-3H3/t21-,24+/m0/s1
• InChIKey: YSQJGQBXQBSHDE-XUZZJYLKSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3S,4R)-1-[(2-hydroxy-5-methoxyphenyl)methyl]-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-1-[(2-hydroxy-5-methoxyphenyl)methyl]-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]propanoate
• 别名: methyl 3-{(3S*,4R*)-1-(2-hydroxy-5-methoxybenzyl)-4-[4-(2-methoxyphenyl)-1-piperazinyl]-3-piperidinyl}propanoate

理论计算性质

JChem

• 极化性: 54.84321 Å^3
• 极化表面积: 74.71 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 8.726948
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.5335436
• LogD (pH = 7.4): 1.01783
• Log P: 2.246996
• 摩尔折射率: 141.5606 cm^3

Provided by Chembridge

• 极化表面积: 74.71 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 1
• Log P: 2.76
• LOG S: -3.73