1-(5-{[4-(2-hydroxyethyl)piperidin-1-yl]methyl}-2-methoxyphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol

• ChemBase编号: 785286
• 分子式: C23H39N3O4
• 平均质量: 421.57346
• 单一同位素质量: 421.29405674
• SMILES: N1(Cc2cc(OCC(CN3CCN(CC3)C)O)c(cc2)OC)CCC(CC1)CCO
• Canonical SMILES: OCCC1CCN(CC1)Cc1ccc(c(c1)OCC(CN1CCN(CC1)C)O)OC
• InChI: InChI=1S/C23H39N3O4/c1-24-10-12-26(13-11-24)17-21(28)18-30-23-15-20(3-4-22(23)29-2)16-25-8-5-19(6-9-25)7-14-27/h3-4,15,19,21,27-28H,5-14,16-18H2,1-2H3
• InChIKey: NEMIYFIDGWWJDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{[4-(2-hydroxyethyl)piperidin-1-yl]methyl}-2-methoxyphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
• IUPAC传统名: 1-(5-{[4-(2-hydroxyethyl)piperidin-1-yl]methyl}-2-methoxyphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
• 别名: 1-(5-{[4-(2-hydroxyethyl)-1-piperidinyl]methyl}-2-methoxyphenoxy)-3-(4-methyl-1-piperazinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078742
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.4079666
• LogD (pH = 7.4): -0.8755966
• Log P: 0.9800045
• 摩尔折射率: 120.7791 cm^3
• 极化性: 47.34582 Å^3
• 极化表面积: 68.64 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.22
• LOG S: -0.66
• 极化表面积: 68.64 Å^2
• 可自由旋转的化学键: 9