3-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidine-1-carbonyl]-1-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 626632
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: c1(c(=O)n(ccc1)C)C(=O)N1CC(CC=C(C)C)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1cccn(c1=O)C)CC=C(C)C
• InChI: InChI=1S/C18H26N2O3/c1-14(2)7-9-18(13-21)8-5-11-20(12-18)17(23)15-6-4-10-19(3)16(15)22/h4,6-7,10,21H,5,8-9,11-13H2,1-3H3
• InChIKey: RVWKXIBDFPKETK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidine-1-carbonyl]-1-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidine-1-carbonyl]-1-methylpyridin-2-one
• 别名: 3-{[3-(hydroxymethyl)-3-(3-methyl-2-buten-1-yl)-1-piperidinyl]carbonyl}-1-methyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 15.060649
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9959035
• LogD (pH = 7.4): 0.9959048
• Log P: 0.99590486
• 摩尔折射率: 92.6199 cm^3
• 极化性: 34.74006 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.35
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 4