2,3-dimethyl-7-{[4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]methyl}-1H-indole

• ChemBase编号: 772958
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: [nH]1c2c(c(c1C)C)cccc2CN1CCC(c2ncon2)CC1
• Canonical SMILES: Cc1c(C)[nH]c2c1cccc2CN1CCC(CC1)c1ncon1
• InChI: InChI=1S/C18H22N4O/c1-12-13(2)20-17-15(4-3-5-16(12)17)10-22-8-6-14(7-9-22)18-19-11-23-21-18/h3-5,11,14,20H,6-10H2,1-2H3
• InChIKey: NSCZQYFSMHUNGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-7-{[4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]methyl}-1H-indole
• IUPAC传统名: 2,3-dimethyl-7-{[4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]methyl}-1H-indole
• 别名: 2,3-dimethyl-7-{[4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]methyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 17.269558
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.08902559
• LogD (pH = 7.4): 1.8210322
• Log P: 3.2013302
• 摩尔折射率: 92.9148 cm^3
• 极化性: 35.529907 Å^3
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -2.49
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 3