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

• ChemBase编号: 790019
• 分子式: C15H18N2O3
• 平均质量: 274.31502
• 单一同位素质量: 274.13174245
• SMILES: N1(Cc2c(OCC(=O)O)cccc2)CC(C#N)CCC1
• Canonical SMILES: N#CC1CCCN(C1)Cc1ccccc1OCC(=O)O
• InChI: InChI=1S/C15H18N2O3/c16-8-12-4-3-7-17(9-12)10-13-5-1-2-6-14(13)20-11-15(18)19/h1-2,5-6,12H,3-4,7,9-11H2,(H,18,19)
• InChIKey: IKFNEJBDQWYDMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.18413
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.113305
• LogD (pH = 7.4): -1.8086851
• Log P: -1.0794257
• 摩尔折射率: 74.3557 cm^3
• 极化性: 28.740456 Å^3
• 极化表面积: 73.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.8
• LOG S: -4.22
• 极化表面积: 73.56 Å^2
• 可自由旋转的化学键: 5