2-(5-{1-[(3R)-3-phenylbutanoyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid

• ChemBase编号: 626173
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: [nH]1c(cc(n1)CC(=O)O)C1CCN(C(=O)C[C@H](c2ccccc2)C)CC1
• Canonical SMILES: OC(=O)Cc1n[nH]c(c1)C1CCN(CC1)C(=O)C[C@H](c1ccccc1)C
• InChI: InChI=1S/C20H25N3O3/c1-14(15-5-3-2-4-6-15)11-19(24)23-9-7-16(8-10-23)18-12-17(21-22-18)13-20(25)26/h2-6,12,14,16H,7-11,13H2,1H3,(H,21,22)(H,25,26)/t14-/m1/s1
• InChIKey: RZBBHGIJLGJWSK-CQSZACIVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0596247
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.96785575
• LogD (pH = 7.4): -0.70220596
• Log P: 2.4240105
• 摩尔折射率: 99.4939 cm^3
• 极化性: 37.982452 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: 2.23
• LOG S: -3.7
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 6