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

• ChemBase编号: 335737
• 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)Cc1cscc1
• Canonical SMILES: OCCC1CN(C/C=C/c2ccc(c(c2)OC)O)CCN1Cc1cscc1
• InChI: InChI=1S/C21H28N2O3S/c1-26-21-13-17(4-5-20(21)25)3-2-8-22-9-10-23(19(15-22)6-11-24)14-18-7-12-27-16-18/h2-5,7,12-13,16,19,24-25H,6,8-11,14-15H2,1H3/b3-2+
• InChIKey: AUPSTZHPQNCAIZ-NSCUHMNNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.998281
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.26073512
• LogD (pH = 7.4): 2.0331132
• Log P: 2.7472653
• 摩尔折射率: 111.9598 cm^3
• 极化性: 42.88144 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: -2.15
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 7