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

• ChemBase编号: 487496
• 分子式: C15H23NO4
• 平均质量: 281.34742
• 单一同位素质量: 281.16270822
• SMILES: C1(C(=O)N2CC(C(=O)O)(CC=C)CCC2)(CC1)COC
• Canonical SMILES: COCC1(CC1)C(=O)N1CCCC(C1)(CC=C)C(=O)O
• InChI: InChI=1S/C15H23NO4/c1-3-5-14(13(18)19)6-4-9-16(10-14)12(17)15(7-8-15)11-20-2/h3H,1,4-11H2,2H3,(H,18,19)
• InChIKey: NOSQBPNGUUZBPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.4635863
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.41218108
• LogD (pH = 7.4): -1.3527819
• Log P: 1.4854114
• 摩尔折射率: 74.6604 cm^3
• 极化性: 29.111252 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: 1.05
• LOG S: -2.15
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 6