1-methyl-4-[(5-propylfuran-2-yl)methyl]piperazine-2-carboxylic acid

• ChemBase编号: 363960
• 分子式: C14H22N2O3
• 平均质量: 266.33608
• 单一同位素质量: 266.16304257
• SMILES: C1(N(CCN(C1)Cc1oc(cc1)CCC)C)C(=O)O
• Canonical SMILES: CCCc1ccc(o1)CN1CCN(C(C1)C(=O)O)C
• InChI: InChI=1S/C14H22N2O3/c1-3-4-11-5-6-12(19-11)9-16-8-7-15(2)13(10-16)14(17)18/h5-6,13H,3-4,7-10H2,1-2H3,(H,17,18)
• InChIKey: TWQPYKBHWZLQLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[(5-propylfuran-2-yl)methyl]piperazine-2-carboxylic acid
• IUPAC传统名: 1-methyl-4-[(5-propylfuran-2-yl)methyl]piperazine-2-carboxylic acid
• 别名: 1-methyl-4-[(5-propyl-2-furyl)methyl]piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.734747
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9948901
• LogD (pH = 7.4): -1.091894
• Log P: -0.99392307
• 摩尔折射率: 73.1463 cm^3
• 极化性: 28.37752 Å^3
• 极化表面积: 56.92 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: 1.37
• LOG S: -4.38
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 5