N-(6-methoxyquinolin-8-yl)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine-1-carboxamide

• ChemBase编号: 489055
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: n1c(noc1C)C1CN(C(=O)Nc2c3c(cc(c2)OC)cccn3)CCC1
• Canonical SMILES: COc1cc(NC(=O)N2CCCC(C2)c2noc(n2)C)c2c(c1)cccn2
• InChI: InChI=1S/C19H21N5O3/c1-12-21-18(23-27-12)14-6-4-8-24(11-14)19(25)22-16-10-15(26-2)9-13-5-3-7-20-17(13)16/h3,5,7,9-10,14H,4,6,8,11H2,1-2H3,(H,22,25)
• InChIKey: SYAILZBBCVCJPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-methoxyquinolin-8-yl)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(6-methoxyquinolin-8-yl)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine-1-carboxamide
• 别名: N-(6-methoxyquinolin-8-yl)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.560233
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3621495
• LogD (pH = 7.4): 2.366466
• Log P: 2.366551
• 摩尔折射率: 101.099 cm^3
• 极化性: 38.58963 Å^3
• 极化表面积: 93.38 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: 6
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.09
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 3