4-[(2-methylpyridin-3-yl)oxy]-N-[1-(pyridin-3-yl)propyl]piperidine-4-carboxamide

• ChemBase编号: 531589
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C(=O)(C1(Oc2c(nccc2)C)CCNCC1)NC(c1cnccc1)CC
• Canonical SMILES: CCC(c1cccnc1)NC(=O)C1(CCNCC1)Oc1cccnc1C
• InChI: InChI=1S/C20H26N4O2/c1-3-17(16-6-4-10-22-14-16)24-19(25)20(8-12-21-13-9-20)26-18-7-5-11-23-15(18)2/h4-7,10-11,14,17,21H,3,8-9,12-13H2,1-2H3,(H,24,25)
• InChIKey: HIRZLGMAZLUKGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methylpyridin-3-yl)oxy]-N-[1-(pyridin-3-yl)propyl]piperidine-4-carboxamide
• IUPAC传统名: 4-[(2-methylpyridin-3-yl)oxy]-N-[1-(pyridin-3-yl)propyl]piperidine-4-carboxamide
• 别名: 4-[(2-methylpyridin-3-yl)oxy]-N-(1-pyridin-3-ylpropyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.046881
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6616635
• LogD (pH = 7.4): -1.2424984
• Log P: 0.9417925
• 摩尔折射率: 99.354 cm^3
• 极化性: 39.14405 Å^3
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.06
• LOG S: -1.39
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 6