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

• ChemBase编号: 337443
• 分子式: C27H33N3O2S
• 平均质量: 463.63482
• 单一同位素质量: 463.22934831
• SMILES: N1(c2c(c(ccc2)C)C)CCN(Cc2cc(c3sccc3)ccc2OCC(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)COc1ccc(cc1CN1CCN(CC1)c1cccc(c1C)C)c1cccs1
• InChI: InChI=1S/C27H33N3O2S/c1-4-28-27(31)19-32-25-11-10-22(26-9-6-16-33-26)17-23(25)18-29-12-14-30(15-13-29)24-8-5-7-20(2)21(24)3/h5-11,16-17H,4,12-15,18-19H2,1-3H3,(H,28,31)
• InChIKey: LJONZBVTZSMQHD-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-ethylacetamide
• IUPAC传统名: 2-(2-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}-4-(thiophen-2-yl)phenoxy)-N-ethylacetamide
• 别名: 2-[2-{[4-(2,3-dimethylphenyl)-1-piperazinyl]methyl}-4-(2-thienyl)phenoxy]-N-ethylacetamide

理论计算性质

Provided by Chembridge

• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 5.24
• LOG S: -5.84

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: false
• Acid pKa: 15.24047
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2046394
• LogD (pH = 7.4): 4.842785
• Log P: 5.197952
• 摩尔折射率: 137.2731 cm^3
• 极化性: 53.463722 Å^3
• 极化表面积: 44.81 Å^2