4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-(quinolin-5-yl)piperidine-1-carboxamide

• ChemBase编号: 842733
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: C(=O)(N1CCC(Cc2nc(on2)C)CC1)Nc1c2c(nccc2)ccc1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1noc(n1)C)Nc1cccc2c1cccn2
• InChI: InChI=1S/C19H21N5O2/c1-13-21-18(23-26-13)12-14-7-10-24(11-8-14)19(25)22-17-6-2-5-16-15(17)4-3-9-20-16/h2-6,9,14H,7-8,10-12H2,1H3,(H,22,25)
• InChIKey: LVZNAJJDNFCYBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-(quinolin-5-yl)piperidine-1-carboxamide
• IUPAC传统名: 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-(quinolin-5-yl)piperidine-1-carboxamide
• 别名: 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-quinolin-5-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.670889
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5887985
• LogD (pH = 7.4): 2.6079512
• Log P: 2.608204
• 摩尔折射率: 99.3649 cm^3
• 极化性: 37.822857 Å^3
• 极化表面积: 84.15 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: 5
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.49
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 3