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

• ChemBase编号: 699303
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(cc(c2ncccc2)ccc1OCC(=O)O)CN1CC(C#N)CCC1
• Canonical SMILES: N#CC1CCCN(C1)Cc1cc(ccc1OCC(=O)O)c1ccccn1
• InChI: InChI=1S/C20H21N3O3/c21-11-15-4-3-9-23(12-15)13-17-10-16(18-5-1-2-8-22-18)6-7-19(17)26-14-20(24)25/h1-2,5-8,10,15H,3-4,9,12-14H2,(H,24,25)
• InChIKey: ZIZYYRRHCKHJCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0596297
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.28651157
• LogD (pH = 7.4): -0.99330765
• Log P: -0.3034364
• 摩尔折射率: 96.963 cm^3
• 极化性: 38.769638 Å^3
• 极化表面积: 86.45 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: -5.04
• 极化表面积: 86.45 Å^2
• 可自由旋转的化学键: 6