1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 533970
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(nc(no1)C)C1N(C(=O)Cc2c3c([nH]c2C)c(cc(c3)C)C)CCCC1
• Canonical SMILES: Cc1noc(n1)C1CCCCN1C(=O)Cc1c(C)[nH]c2c1cc(C)cc2C
• InChI: InChI=1S/C21H26N4O2/c1-12-9-13(2)20-17(10-12)16(14(3)22-20)11-19(26)25-8-6-5-7-18(25)21-23-15(4)24-27-21/h9-10,18,22H,5-8,11H2,1-4H3
• InChIKey: ACWDJEIFEJXQSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)ethanone
• 别名: 2,5,7-trimethyl-3-{2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1-piperidinyl]-2-oxoethyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 16.85704
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7685592
• LogD (pH = 7.4): 3.7685595
• Log P: 3.7685595
• 摩尔折射率: 106.3672 cm^3
• 极化性: 40.647457 Å^3
• 极化表面积: 75.02 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: 2.92
• LOG S: -4.37
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3