4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-N-(quinolin-8-yl)piperidine-1-carboxamide

• ChemBase编号: 756394
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: C(=O)(N1CCC(Cc2nc(no2)C)CC1)Nc1c2ncccc2ccc1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1onc(n1)C)Nc1cccc2c1nccc2
• InChI: InChI=1S/C19H21N5O2/c1-13-21-17(26-23-13)12-14-7-10-24(11-8-14)19(25)22-16-6-2-4-15-5-3-9-20-18(15)16/h2-6,9,14H,7-8,10-12H2,1H3,(H,22,25)
• InChIKey: XHDNAHUAFCYTTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.772109
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6050575
• LogD (pH = 7.4): 2.6081462
• Log P: 2.608204
• 摩尔折射率: 99.3649 cm^3
• 极化性: 37.82461 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: 2.23
• LOG S: -3.67
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 3