4-(4-{[3-(2-hydroxyethyl)-4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl}phenyl)-2-methylbut-3-yn-2-ol

• ChemBase编号: 826509
• 分子式: C24H37N3O2
• 平均质量: 399.56948
• 单一同位素质量: 399.28857744
• SMILES: N1(C(CN(CC1)Cc1ccc(C#CC(O)(C)C)cc1)CCO)C1CCN(CC1)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C24H37N3O2/c1-24(2,29)12-8-20-4-6-21(7-5-20)18-26-15-16-27(23(19-26)11-17-28)22-9-13-25(3)14-10-22/h4-7,22-23,28-29H,9-11,13-19H2,1-3H3
• InChIKey: PQVLKVGSMMPQRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[3-(2-hydroxyethyl)-4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl}phenyl)-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-(4-{[3-(2-hydroxyethyl)-4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl}phenyl)-2-methylbut-3-yn-2-ol
• 别名: 4-(4-{[3-(2-hydroxyethyl)-4-(1-methyl-4-piperidinyl)-1-piperazinyl]methyl}phenyl)-2-methyl-3-butyn-2-ol

理论计算性质

JChem

• Acid pKa: 13.713293
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.8780155
• LogD (pH = 7.4): -0.70815194
• Log P: 1.621839
• 摩尔折射率: 118.4346 cm^3
• 极化性: 46.741177 Å^3
• 极化表面积: 50.18 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: 5
• 质子供体: 2
• Log P: 1.57
• LOG S: -2.2
• 极化表面积: 50.18 Å^2
• 可自由旋转的化学键: 7