3,4,7-trimethyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]-1H-indole

• ChemBase编号: 501435
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(C(=O)N2C(c3nc(no3)C)CCCC2)c(c2c([nH]1)c(ccc2C)C)C
• Canonical SMILES: Cc1noc(n1)C1CCCCN1C(=O)c1[nH]c2c(c1C)c(C)ccc2C
• InChI: InChI=1S/C20H24N4O2/c1-11-8-9-12(2)17-16(11)13(3)18(22-17)20(25)24-10-6-5-7-15(24)19-21-14(4)23-26-19/h8-9,15,22H,5-7,10H2,1-4H3
• InChIKey: UYJRUILGTCURLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4,7-trimethyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]-1H-indole
• IUPAC传统名: 3,4,7-trimethyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]-1H-indole
• 别名: 3,4,7-trimethyl-2-{[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1-piperidinyl]carbonyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 14.183186
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.910981
• LogD (pH = 7.4): 3.910981
• Log P: 3.910981
• 摩尔折射率: 102.0848 cm^3
• 极化性: 38.60148 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.04
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 2