1-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 676661
• 分子式: C20H23NO5
• 平均质量: 357.40032
• 单一同位素质量: 357.15762284
• SMILES: c1(C(=O)N2CC(C(=O)O)(CC=C)CCC2)oc2c(c1C)ccc(c2)OC
• Canonical SMILES: C=CCC1(CCCN(C1)C(=O)c1oc2c(c1C)ccc(c2)OC)C(=O)O
• InChI: InChI=1S/C20H23NO5/c1-4-8-20(19(23)24)9-5-10-21(12-20)18(22)17-13(2)15-7-6-14(25-3)11-16(15)26-17/h4,6-7,11H,1,5,8-10,12H2,2-3H3,(H,23,24)
• InChIKey: KCQBBQGTERHSNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 3-allyl-1-[(6-methoxy-3-methyl-1-benzofuran-2-yl)carbonyl]piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.578287
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1065295
• LogD (pH = 7.4): 0.33165663
• Log P: 3.0762947
• 摩尔折射率: 97.1278 cm^3
• 极化性: 37.949574 Å^3
• 极化表面积: 79.98 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: 5
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.62
• 极化表面积: 79.98 Å^2
• 可自由旋转的化学键: 5