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

• ChemBase编号: 618877
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: C1(n2nccc2)(C(=O)O)CCN(C(=O)CC2C=CCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)n1cccn1)CC1C=CCC1
• InChI: InChI=1S/C16H21N3O3/c20-14(12-13-4-1-2-5-13)18-10-6-16(7-11-18,15(21)22)19-9-3-8-17-19/h1,3-4,8-9,13H,2,5-7,10-12H2,(H,21,22)
• InChIKey: OXZRVGSDCLNURI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7463417
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9079584
• LogD (pH = 7.4): -2.4341927
• Log P: 0.750003
• 摩尔折射率: 93.101 cm^3
• 极化性: 31.136587 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: 1.52
• LOG S: -2.71
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4