1-[2-(cyclopent-2-en-1-yl)acetyl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 601251
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: C1(n2cncc2)(C(=O)O)CCN(C(=O)CC2C=CCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)n1cncc1)CC1C=CCC1
• InChI: InChI=1S/C16H21N3O3/c20-14(11-13-3-1-2-4-13)18-8-5-16(6-9-18,15(21)22)19-10-7-17-12-19/h1,3,7,10,12-13H,2,4-6,8-9,11H2,(H,21,22)
• InChIKey: DKRYDPPSIRJLQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7114968
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.30181158
• LogD (pH = 7.4): -1.019183
• Log P: -0.2760507
• 摩尔折射率: 82.0491 cm^3
• 极化性: 31.141945 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.4
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4