2-{2-[(4-phenylpiperazin-1-yl)methyl]-4-(thiophen-3-yl)phenoxy}-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide

• ChemBase编号: 333683
• 分子式: C33H37N3O5S
• 平均质量: 587.72898
• 单一同位素质量: 587.2453923
• SMILES: c1(cc(c2cscc2)ccc1OCC(=O)NCc1cc(c(c(c1)OC)OC)OC)CN1CCN(CC1)c1ccccc1
• Canonical SMILES: COc1cc(CNC(=O)COc2ccc(cc2CN2CCN(CC2)c2ccccc2)c2cscc2)cc(c1OC)OC
• InChI: InChI=1S/C33H37N3O5S/c1-38-30-17-24(18-31(39-2)33(30)40-3)20-34-32(37)22-41-29-10-9-25(26-11-16-42-23-26)19-27(29)21-35-12-14-36(15-13-35)28-7-5-4-6-8-28/h4-11,16-19,23H,12-15,20-22H2,1-3H3,(H,34,37)
• InChIKey: JXGBGSKADRMHBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(4-phenylpiperazin-1-yl)methyl]-4-(thiophen-3-yl)phenoxy}-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
• IUPAC传统名: 2-{2-[(4-phenylpiperazin-1-yl)methyl]-4-(thiophen-3-yl)phenoxy}-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
• 别名: 2-[2-[(4-phenyl-1-piperazinyl)methyl]-4-(3-thienyl)phenoxy]-N-(3,4,5-trimethoxybenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.027425
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.9442718
• LogD (pH = 7.4): 4.6317925
• Log P: 5.0690546
• 摩尔折射率: 166.6602 cm^3
• 极化性: 65.21414 Å^3
• 极化表面积: 72.5 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.72
• LOG S: -6.62
• 极化表面积: 72.5 Å^2
• 可自由旋转的化学键: 9