1-[1-(methoxymethyl)cyclobutanecarbonyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 396094
• 分子式: C16H25NO4
• 平均质量: 295.374
• 单一同位素质量: 295.17835829
• SMILES: N1(C(=O)C2(COC)CCC2)CC(C(=O)O)(CC=C)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCCC(C1)(CC=C)C(=O)O
• InChI: InChI=1S/C16H25NO4/c1-3-6-15(14(19)20)9-5-10-17(11-15)13(18)16(12-21-2)7-4-8-16/h3H,1,4-12H2,2H3,(H,19,20)
• InChIKey: GWSLRNVGIBMLMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(methoxymethyl)cyclobutanecarbonyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[1-(methoxymethyl)cyclobutanecarbonyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 3-allyl-1-{[1-(methoxymethyl)cyclobutyl]carbonyl}-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.511305
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.90009284
• LogD (pH = 7.4): -0.8698436
• Log P: 1.92998
• 摩尔折射率: 79.2614 cm^3
• 极化性: 30.944328 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.61
• LOG S: -2.73
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 6