1-methyl-6-(propan-2-yl)-3-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 767584
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(c(=O)n(c(cc1)C(C)C)C)C(=O)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: O=C(c1ccc(n(c1=O)C)C(C)C)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C21H27N3O3/c1-15(2)19-7-6-18(20(25)23(19)3)21(26)24-11-8-17(9-12-24)27-14-16-5-4-10-22-13-16/h4-7,10,13,15,17H,8-9,11-12,14H2,1-3H3
• InChIKey: ZYWASPPVDRXJIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-(propan-2-yl)-3-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-isopropyl-1-methyl-3-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]pyridin-2-one
• 别名: 6-isopropyl-1-methyl-3-{[4-(3-pyridinylmethoxy)-1-piperidinyl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9655956
• LogD (pH = 7.4): 1.0249199
• Log P: 1.0257453
• 摩尔折射率: 106.3778 cm^3
• 极化性: 40.06211 Å^3
• 极化表面积: 62.74 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: 0
• Log P: 1.08
• LOG S: -1.52
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5