4-({3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}methyl)-1H-indole

• ChemBase编号: 328657
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1c(onc1CCOC)C1CN(Cc2c3c([nH]cc3)ccc2)CCC1
• Canonical SMILES: COCCc1noc(n1)C1CCCN(C1)Cc1cccc2c1cc[nH]2
• InChI: InChI=1S/C19H24N4O2/c1-24-11-8-18-21-19(25-22-18)15-5-3-10-23(13-15)12-14-4-2-6-17-16(14)7-9-20-17/h2,4,6-7,9,15,20H,3,5,8,10-13H2,1H3
• InChIKey: ZJAPEJZVULGHRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}methyl)-1H-indole
• IUPAC传统名: 4-({3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}methyl)-1H-indole
• 别名: 4-({3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}methyl)-1H-indole

理论计算性质

JChem

• Acid pKa: 16.34081
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5277559
• LogD (pH = 7.4): 0.9799888
• Log P: 2.890015
• 摩尔折射率: 98.1634 cm^3
• 极化性: 38.132507 Å^3
• 极化表面积: 67.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.83
• LOG S: -2.23
• 极化表面积: 67.18 Å^2
• 可自由旋转的化学键: 6