2-{4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 693712
• 分子式: C23H35N5O2
• 平均质量: 413.5563
• 单一同位素质量: 413.27907539
• SMILES: n1c(noc1CN1CC(N(CC1)C1CCN(CC1)C(C)C)CCO)c1ccccc1
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C23H35N5O2/c1-18(2)27-11-8-20(9-12-27)28-14-13-26(16-21(28)10-15-29)17-22-24-23(25-30-22)19-6-4-3-5-7-19/h3-7,18,20-21,29H,8-17H2,1-2H3
• InChIKey: QRIMPTZRFRETFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-[1-(1-isopropylpiperidin-4-yl)-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-2-yl]ethanol
• 别名: 2-{1-(1-isopropyl-4-piperidinyl)-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4950707
• LogD (pH = 7.4): 0.10208976
• Log P: 2.3109472
• 摩尔折射率: 131.4514 cm^3
• 极化性: 47.08132 Å^3
• 极化表面积: 68.87 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: 7
• 质子供体: 1
• Log P: 2.34
• LOG S: -1.25
• 极化表面积: 68.87 Å^2
• 可自由旋转的化学键: 6