2-(2-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}-4-(thiophen-2-yl)phenoxy)-N-methyl-N-[2-(pyridin-2-yl)ethyl]acetamide

• ChemBase编号: 358486
• 分子式: C33H38N4O2S
• 平均质量: 554.74542
• 单一同位素质量: 554.27154748
• SMILES: N1(c2c(c(ccc2)C)C)CCN(Cc2cc(c3sccc3)ccc2OCC(=O)N(CCc2ncccc2)C)CC1
• Canonical SMILES: CN(C(=O)COc1ccc(cc1CN1CCN(CC1)c1cccc(c1C)C)c1cccs1)CCc1ccccn1
• InChI: InChI=1S/C33H38N4O2S/c1-25-8-6-10-30(26(25)2)37-19-17-36(18-20-37)23-28-22-27(32-11-7-21-40-32)12-13-31(28)39-24-33(38)35(3)16-14-29-9-4-5-15-34-29/h4-13,15,21-22H,14,16-20,23-24H2,1-3H3
• InChIKey: AOSRNJBDZWJSML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}-4-(thiophen-2-yl)phenoxy)-N-methyl-N-[2-(pyridin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(2-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}-4-(thiophen-2-yl)phenoxy)-N-methyl-N-[2-(pyridin-2-yl)ethyl]acetamide
• 别名: 2-[2-{[4-(2,3-dimethylphenyl)-1-piperazinyl]methyl}-4-(2-thienyl)phenoxy]-N-methyl-N-[2-(2-pyridinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.613827
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8528235
• LogD (pH = 7.4): 5.5343566
• Log P: 5.8901052
• 摩尔折射率: 164.0541 cm^3
• 极化性: 64.0097 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.74
• LOG S: -6.88
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 10