4-[(1E)-3-[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]prop-1-en-1-yl]-2-methoxyphenol

• ChemBase编号: 450757
• 分子式: C21H28N2O3S
• 平均质量: 388.52362
• 单一同位素质量: 388.18206377
• SMILES: N1(C(CN(CC1)C/C=C/c1cc(c(cc1)O)OC)CCO)Cc1sccc1
• Canonical SMILES: OCCC1CN(C/C=C/c2ccc(c(c2)OC)O)CCN1Cc1cccs1
• InChI: InChI=1S/C21H28N2O3S/c1-26-21-14-17(6-7-20(21)25)4-2-9-22-10-11-23(18(15-22)8-12-24)16-19-5-3-13-27-19/h2-7,13-14,18,24-25H,8-12,15-16H2,1H3/b4-2+
• InChIKey: JTDKMMPDKUDJDG-DUXPYHPUSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1E)-3-[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]prop-1-en-1-yl]-2-methoxyphenol
• IUPAC传统名: 4-[(1E)-3-[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]prop-1-en-1-yl]-2-methoxyphenol
• 别名: 4-{(1E)-3-[3-(2-hydroxyethyl)-4-(2-thienylmethyl)-1-piperazinyl]-1-propen-1-yl}-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 10.00147
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.23315434
• LogD (pH = 7.4): 2.0022385
• Log P: 2.8523004
• 摩尔折射率: 111.7439 cm^3
• 极化性: 42.884087 Å^3
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.25
• LOG S: -2.24
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 7