6-(propan-2-yl)-3-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 722087
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)N1CC(OCc2ncccc2)CCC1
• Canonical SMILES: O=C(c1ccc([nH]c1=O)C(C)C)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C20H25N3O3/c1-14(2)18-9-8-17(19(24)22-18)20(25)23-11-5-7-16(12-23)26-13-15-6-3-4-10-21-15/h3-4,6,8-10,14,16H,5,7,11-13H2,1-2H3,(H,22,24)
• InChIKey: ISRFOODGRZNNNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(propan-2-yl)-3-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-isopropyl-3-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]-1H-pyridin-2-one
• 别名: 6-isopropyl-3-{[3-(pyridin-2-ylmethoxy)piperidin-1-yl]carbonyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.693683
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3328018
• LogD (pH = 7.4): 1.340645
• Log P: 1.340944
• 摩尔折射率: 100.7381 cm^3
• 极化性: 38.22403 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.66
• LOG S: -1.05
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 5