4-[(1E)-3-[3-(2-hydroxyethyl)-4-[(6-methylpyridin-2-yl)methyl]piperazin-1-yl]prop-1-en-1-yl]-2-methoxyphenol

• ChemBase编号: 624690
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: N1(C(CN(CC1)C/C=C/c1cc(c(cc1)O)OC)CCO)Cc1nc(ccc1)C
• Canonical SMILES: OCCC1CN(C/C=C/c2ccc(c(c2)OC)O)CCN1Cc1cccc(n1)C
• InChI: InChI=1S/C23H31N3O3/c1-18-5-3-7-20(24-18)16-26-13-12-25(17-21(26)10-14-27)11-4-6-19-8-9-22(28)23(15-19)29-2/h3-9,15,21,27-28H,10-14,16-17H2,1-2H3/b6-4+
• InChIKey: BRQHIQWRUYTWLY-GQCTYLIASA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1E)-3-[3-(2-hydroxyethyl)-4-[(6-methylpyridin-2-yl)methyl]piperazin-1-yl]prop-1-en-1-yl]-2-methoxyphenol
• IUPAC传统名: 4-[(1E)-3-[3-(2-hydroxyethyl)-4-[(6-methylpyridin-2-yl)methyl]piperazin-1-yl]prop-1-en-1-yl]-2-methoxyphenol
• 别名: 4-((1E)-3-{3-(2-hydroxyethyl)-4-[(6-methyl-2-pyridinyl)methyl]-1-piperazinyl}-1-propen-1-yl)-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.993845
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.031359993
• LogD (pH = 7.4): 1.666948
• Log P: 2.0597088
• 摩尔折射率: 116.7664 cm^3
• 极化性: 45.10374 Å^3
• 极化表面积: 69.06 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: 6
• 质子供体: 2
• Log P: 2.61
• LOG S: -2.45
• 极化表面积: 69.06 Å^2
• 可自由旋转的化学键: 7