2-{2-[(3-cyanopiperidin-1-yl)methyl]-4-(pyrazin-2-yl)phenoxy}acetic acid

• ChemBase编号: 606836
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(cc(c2nccnc2)ccc1OCC(=O)O)CN1CC(C#N)CCC1
• Canonical SMILES: N#CC1CCCN(C1)Cc1cc(ccc1OCC(=O)O)c1cnccn1
• InChI: InChI=1S/C19H20N4O3/c20-9-14-2-1-7-23(11-14)12-16-8-15(17-10-21-5-6-22-17)3-4-18(16)26-13-19(24)25/h3-6,8,10,14H,1-2,7,11-13H2,(H,24,25)
• InChIKey: YBPDDWAUOJQZRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(3-cyanopiperidin-1-yl)methyl]-4-(pyrazin-2-yl)phenoxy}acetic acid
• IUPAC传统名: 2-[(3-cyanopiperidin-1-yl)methyl]-4-(pyrazin-2-yl)phenoxyacetic acid
• 别名: {2-[(3-cyanopiperidin-1-yl)methyl]-4-pyrazin-2-ylphenoxy}acetic acid

理论计算性质

JChem

• Acid pKa: 2.9492664
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.5614424
• LogD (pH = 7.4): -2.2628164
• Log P: -1.5145103
• 摩尔折射率: 94.8061 cm^3
• 极化性: 37.88055 Å^3
• 极化表面积: 99.34 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: 7
• 质子供体: 1
• Log P: 0.31
• LOG S: -4.37
• 极化表面积: 99.34 Å^2
• 可自由旋转的化学键: 6