1-[2-(cyclopent-2-en-1-yl)acetyl]-4-phenoxypiperidine-4-carboxylic acid

• ChemBase编号: 830085
• 分子式: C19H23NO4
• 平均质量: 329.39022
• 单一同位素质量: 329.16270822
• SMILES: C1(C(=O)O)(CCN(C(=O)CC2C=CCC2)CC1)Oc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)(Oc1ccccc1)C(=O)O)CC1CCC=C1
• InChI: InChI=1S/C19H23NO4/c21-17(14-15-6-4-5-7-15)20-12-10-19(11-13-20,18(22)23)24-16-8-2-1-3-9-16/h1-4,6,8-9,15H,5,7,10-14H2,(H,22,23)
• InChIKey: PBVUOXUJFUBVNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(cyclopent-2-en-1-yl)acetyl]-4-phenoxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-[2-(cyclopent-2-en-1-yl)acetyl]-4-phenoxypiperidine-4-carboxylic acid
• 别名: 1-(cyclopent-2-en-1-ylacetyl)-4-phenoxypiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.753802
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5241612
• LogD (pH = 7.4): -1.0119864
• Log P: 2.2710187
• 摩尔折射率: 90.6608 cm^3
• 极化性: 34.97722 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: 3.03
• LOG S: -4.19
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5