1-[(5-methylfuran-2-yl)methyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 465499
• 分子式: C15H21NO3
• 平均质量: 263.33214
• 单一同位素质量: 263.15214354
• SMILES: C1(C(=O)O)(CN(Cc2oc(cc2)C)CCC1)CC=C
• Canonical SMILES: C=CCC1(CCCN(C1)Cc1ccc(o1)C)C(=O)O
• InChI: InChI=1S/C15H21NO3/c1-3-7-15(14(17)18)8-4-9-16(11-15)10-13-6-5-12(2)19-13/h3,5-6H,1,4,7-11H2,2H3,(H,17,18)
• InChIKey: IHEOREFNZTZMIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methylfuran-2-yl)methyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[(5-methylfuran-2-yl)methyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 3-allyl-1-[(5-methyl-2-furyl)methyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9084406
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.19306481
• LogD (pH = 7.4): -0.18682279
• Log P: -0.18532397
• 摩尔折射率: 74.1163 cm^3
• 极化性: 28.442192 Å^3
• 极化表面积: 53.68 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: 4
• 质子供体: 1
• Log P: 2.73
• LOG S: -5.52
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 5