2-{4-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 399402
• 分子式: C23H31N3O
• 平均质量: 365.51174
• 单一同位素质量: 365.24671263
• SMILES: N1(C(CN(C/C(=C/c2ccccc2)/C)CC1)CCO)Cc1nc(ccc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)C/C(=C/c1ccccc1)/C
• InChI: InChI=1S/C23H31N3O/c1-19(15-21-8-4-3-5-9-21)16-25-12-13-26(23(18-25)11-14-27)17-22-10-6-7-20(2)24-22/h3-10,15,23,27H,11-14,16-18H2,1-2H3/b19-15+
• InChIKey: ATBPPDDOHJXUKC-XDJHFCHBSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{4-[(2E)-2-methyl-3-phenyl-2-propen-1-yl]-1-[(6-methyl-2-pyridinyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921742
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.33243802
• LogD (pH = 7.4): 2.1322615
• Log P: 2.7643065
• 摩尔折射率: 112.6043 cm^3
• 极化性: 43.869743 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.83
• LOG S: -2.67
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 7