N-(2,6-dimethoxypyridin-3-yl)-2-(pyridin-3-yl)piperidine-1-carboxamide

• ChemBase编号: 717399
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: C(=O)(N1C(c2cnccc2)CCCC1)Nc1c(nc(cc1)OC)OC
• Canonical SMILES: COc1nc(OC)ccc1NC(=O)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C18H22N4O3/c1-24-16-9-8-14(17(21-16)25-2)20-18(23)22-11-4-3-7-15(22)13-6-5-10-19-12-13/h5-6,8-10,12,15H,3-4,7,11H2,1-2H3,(H,20,23)
• InChIKey: YKZQIQMZDXAOKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,6-dimethoxypyridin-3-yl)-2-(pyridin-3-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(2,6-dimethoxypyridin-3-yl)-2-(pyridin-3-yl)piperidine-1-carboxamide
• 别名: N-(2,6-dimethoxypyridin-3-yl)-2-pyridin-3-ylpiperidine-1-carboxamide

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.01
• LOG S: -2.11
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.329031
• LogD (pH = 7.4): 2.3965878
• Log P: 2.3975968
• 摩尔折射率: 95.0555 cm^3
• 极化性: 35.839615 Å^3
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.264291
• 质子受体: 5