1-(dimethylamino)-3-(2-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl}-4-methoxyphenoxy)propan-2-ol

• ChemBase编号: 744627
• 分子式: C23H35N5O3
• 平均质量: 429.5557
• 单一同位素质量: 429.27399001
• SMILES: c1(N2CCN(Cc3c(OCC(CN(C)C)O)ccc(c3)OC)CC2)nc(cnc1C)C
• Canonical SMILES: COc1ccc(c(c1)CN1CCN(CC1)c1nc(C)cnc1C)OCC(CN(C)C)O
• InChI: InChI=1S/C23H35N5O3/c1-17-13-24-18(2)23(25-17)28-10-8-27(9-11-28)14-19-12-21(30-5)6-7-22(19)31-16-20(29)15-26(3)4/h6-7,12-13,20,29H,8-11,14-16H2,1-5H3
• InChIKey: YSBXBBLOFPEHGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethylamino)-3-(2-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl}-4-methoxyphenoxy)propan-2-ol
• IUPAC传统名: 1-(dimethylamino)-3-(2-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl}-4-methoxyphenoxy)propan-2-ol
• 别名: 1-(dimethylamino)-3-(2-{[4-(3,6-dimethyl-2-pyrazinyl)-1-piperazinyl]methyl}-4-methoxyphenoxy)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.080248
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -3.1088157
• LogD (pH = 7.4): -0.25007126
• Log P: 1.1477025
• 摩尔折射率: 123.24 cm^3
• 极化性: 47.350178 Å^3
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.88
• LOG S: -2.48
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 7