1-[2-(cyclopent-2-en-1-yl)acetyl]-4-[3-(propan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid

• ChemBase编号: 342364
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C1(n2nc(cc2)C(C)C)(C(=O)O)CCN(C(=O)CC2C=CCC2)CC1
• Canonical SMILES: CC(c1ccn(n1)C1(CCN(CC1)C(=O)CC1CCC=C1)C(=O)O)C
• InChI: InChI=1S/C19H27N3O3/c1-14(2)16-7-10-22(20-16)19(18(24)25)8-11-21(12-9-19)17(23)13-15-5-3-4-6-15/h3,5,7,10,14-15H,4,6,8-9,11-13H2,1-2H3,(H,24,25)
• InChIKey: JARIOCYJXABNHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(cyclopent-2-en-1-yl)acetyl]-4-[3-(propan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid
• IUPAC传统名: 1-[2-(cyclopent-2-en-1-yl)acetyl]-4-(3-isopropylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-(cyclopent-2-en-1-ylacetyl)-4-(3-isopropyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9325328
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.62584686
• LogD (pH = 7.4): -0.9816687
• Log P: 2.0464725
• 摩尔折射率: 106.8939 cm^3
• 极化性: 36.561584 Å^3
• 极化表面积: 75.43 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: 2.86
• LOG S: -4.16
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5