3-[2-(3-methoxypropyl)piperidine-1-carbonyl]-1,4,6-trimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 623387
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N1C(CCCOC)CCCC1
• Canonical SMILES: COCCCC1CCCCN1C(=O)c1c(C)cc(n(c1=O)C)C
• InChI: InChI=1S/C18H28N2O3/c1-13-12-14(2)19(3)17(21)16(13)18(22)20-10-6-5-8-15(20)9-7-11-23-4/h12,15H,5-11H2,1-4H3
• InChIKey: QGOLPHZYJFMWMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-methoxypropyl)piperidine-1-carbonyl]-1,4,6-trimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[2-(3-methoxypropyl)piperidine-1-carbonyl]-1,4,6-trimethylpyridin-2-one
• 别名: 3-{[2-(3-methoxypropyl)-1-piperidinyl]carbonyl}-1,4,6-trimethyl-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3541025
• LogD (pH = 7.4): 1.3541046
• Log P: 1.3541046
• 摩尔折射率: 93.0987 cm^3
• 极化性: 35.05523 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 1.41
• LOG S: -2.74
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 5