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

• ChemBase编号: 445621
• 分子式: C26H41N3O2
• 平均质量: 427.62264
• 单一同位素质量: 427.31987757
• SMILES: N1(C(CN(CC1)Cc1ccc(C#CC(O)(C)C)cc1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C26H41N3O2/c1-21(2)28-14-10-24(11-15-28)29-17-16-27(20-25(29)12-18-30)19-23-7-5-22(6-8-23)9-13-26(3,4)31/h5-8,21,24-25,30-31H,10-12,14-20H2,1-4H3
• InChIKey: CYWFRRRHQIWAKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.713309
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3756857
• LogD (pH = 7.4): -0.38045585
• Log P: 2.395222
• 摩尔折射率: 127.602 cm^3
• 极化性: 50.430717 Å^3
• 极化表面积: 50.18 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: 5
• 质子供体: 2
• Log P: 2.41
• LOG S: -2.86
• 极化表面积: 50.18 Å^2
• 可自由旋转的化学键: 7