4-{4-[(4-{1-azabicyclo[2.2.2]octan-3-yl}piperazin-1-yl)methyl]phenyl}-2-methylbut-3-yn-2-ol

• ChemBase编号: 498973
• 分子式: C23H33N3O
• 平均质量: 367.52762
• 单一同位素质量: 367.26236269
• SMILES: N1(C2CN3CCC2CC3)CCN(Cc2ccc(C#CC(O)(C)C)cc2)CC1
• Canonical SMILES: CC(C#Cc1ccc(cc1)CN1CCN(CC1)C1CN2CCC1CC2)(O)C
• InChI: InChI=1S/C23H33N3O/c1-23(2,27)10-7-19-3-5-20(6-4-19)17-25-13-15-26(16-14-25)22-18-24-11-8-21(22)9-12-24/h3-6,21-22,27H,8-9,11-18H2,1-2H3
• InChIKey: OXUFSMCLCPTYTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(4-{1-azabicyclo[2.2.2]octan-3-yl}piperazin-1-yl)methyl]phenyl}-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-{4-[(4-{1-azabicyclo[2.2.2]octan-3-yl}piperazin-1-yl)methyl]phenyl}-2-methylbut-3-yn-2-ol
• 别名: 4-(4-{[4-(1-azabicyclo[2.2.2]oct-3-yl)piperazin-1-yl]methyl}phenyl)-2-methylbut-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.716001
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8842618
• LogD (pH = 7.4): 0.06566326
• Log P: 2.541057
• 摩尔折射率: 110.1259 cm^3
• 极化性: 43.56498 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.15
• LOG S: -2.71
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5