3-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidine-1-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 571917
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CC(CC=C(C)C)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1c(C)cc([nH]c1=O)C)CC=C(C)C
• InChI: InChI=1S/C19H28N2O3/c1-13(2)6-8-19(12-22)7-5-9-21(11-19)18(24)16-14(3)10-15(4)20-17(16)23/h6,10,22H,5,7-9,11-12H2,1-4H3,(H,20,23)
• InChIKey: HTZPLZHHSSANNH-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]-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one
• 别名: 3-{[3-(hydroxymethyl)-3-(3-methyl-2-buten-1-yl)-1-piperidinyl]carbonyl}-4,6-dimethyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.033919
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2176603
• LogD (pH = 7.4): 1.2175734
• Log P: 1.2176627
• 摩尔折射率: 97.8243 cm^3
• 极化性: 36.579716 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 1.8
• LOG S: -3.16
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 4