4-phenoxy-1-[3-(pyrazin-2-yl)propanoyl]piperidine-4-carboxylic acid

• ChemBase编号: 699802
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: C1(C(=O)O)(CCN(C(=O)CCc2nccnc2)CC1)Oc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)(Oc1ccccc1)C(=O)O)CCc1cnccn1
• InChI: InChI=1S/C19H21N3O4/c23-17(7-6-15-14-20-10-11-21-15)22-12-8-19(9-13-22,18(24)25)26-16-4-2-1-3-5-16/h1-5,10-11,14H,6-9,12-13H2,(H,24,25)
• InChIKey: QREQCOXTTHVGAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenoxy-1-[3-(pyrazin-2-yl)propanoyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-phenoxy-1-[3-(pyrazin-2-yl)propanoyl]piperidine-4-carboxylic acid
• 别名: 4-phenoxy-1-(3-pyrazin-2-ylpropanoyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4542713
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5435036
• LogD (pH = 7.4): -2.895888
• Log P: 0.49288505
• 摩尔折射率: 92.9532 cm^3
• 极化性: 36.40766 Å^3
• 极化表面积: 92.62 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: 6
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.74
• 极化表面积: 92.62 Å^2
• 可自由旋转的化学键: 6