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

• ChemBase编号: 612858
• 分子式: C27H37N3O4
• 平均质量: 467.60038
• 单一同位素质量: 467.27840668
• SMILES: N1([C@H]2[C@H](CN(Cc3c(O)cccc3)CC2)CCC(=O)OC)CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1OC)Cc1ccccc1O
• InChI: InChI=1S/C27H37N3O4/c1-33-26-10-6-4-8-24(26)30-17-15-29(16-18-30)23-13-14-28(19-21(23)11-12-27(32)34-2)20-22-7-3-5-9-25(22)31/h3-10,21,23,31H,11-20H2,1-2H3/t21-,23+/m0/s1
• InChIKey: BAMAHTQDTVZHLG-JTHBVZDNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.35912
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4286608
• LogD (pH = 7.4): 1.1337916
• Log P: 2.1286683
• 摩尔折射率: 135.0974 cm^3
• 极化性: 52.32558 Å^3
• 极化表面积: 65.48 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: 6
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.75
• 极化表面积: 65.48 Å^2
• 可自由旋转的化学键: 7