2-(5-{1-[(3E)-4-phenylbut-3-enoyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid

• ChemBase编号: 673090
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: [nH]1c(cc(n1)CC(=O)O)C1CCN(C(=O)C/C=C/c2ccccc2)CC1
• Canonical SMILES: OC(=O)Cc1n[nH]c(c1)C1CCN(CC1)C(=O)C/C=C/c1ccccc1
• InChI: InChI=1S/C20H23N3O3/c24-19(8-4-7-15-5-2-1-3-6-15)23-11-9-16(10-12-23)18-13-17(21-22-18)14-20(25)26/h1-7,13,16H,8-12,14H2,(H,21,22)(H,25,26)/b7-4+
• InChIKey: KCBGGACVSZVFJE-QPJJXVBHSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{1-[(3E)-4-phenylbut-3-enoyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid
• IUPAC传统名: (5-{1-[(3E)-4-phenylbut-3-enoyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid
• 别名: (5-{1-[(3E)-4-phenylbut-3-enoyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 4.0596213
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8461838
• LogD (pH = 7.4): -0.82387805
• Log P: 2.3023386
• 摩尔折射率: 100.6629 cm^3
• 极化性: 37.811886 Å^3
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.04
• LOG S: -3.52
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 6