4-(naphthalen-2-yloxy)-1-[(3E)-pent-3-enoyl]piperidine-4-carboxylic acid

• ChemBase编号: 484843
• 分子式: C21H23NO4
• 平均质量: 353.41162
• 单一同位素质量: 353.16270822
• SMILES: C1(C(=O)O)(Oc2cc3c(cc2)cccc3)CCN(C(=O)C/C=C/C)CC1
• Canonical SMILES: C/C=C/CC(=O)N1CCC(CC1)(Oc1ccc2c(c1)cccc2)C(=O)O
• InChI: InChI=1S/C21H23NO4/c1-2-3-8-19(23)22-13-11-21(12-14-22,20(24)25)26-18-10-9-16-6-4-5-7-17(16)15-18/h2-7,9-10,15H,8,11-14H2,1H3,(H,24,25)/b3-2+
• InChIKey: OHCYTLUSOGDVJY-NSCUHMNNSA-N

名称和登记号

名称

• IUPAC标准名: 4-(naphthalen-2-yloxy)-1-[(3E)-pent-3-enoyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(naphthalen-2-yloxy)-1-[(3E)-pent-3-enoyl]piperidine-4-carboxylic acid
• 别名: 4-(2-naphthyloxy)-1-[(3E)-3-pentenoyl]-4-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8861365
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3735675
• LogD (pH = 7.4): -0.22806771
• Log P: 2.9926338
• 摩尔折射率: 99.7636 cm^3
• 极化性: 39.509815 Å^3
• 极化表面积: 66.84 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: 3.96
• LOG S: -5.16
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5