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

• ChemBase编号: 723406
• 分子式: C19H20N2O3S
• 平均质量: 356.4387
• 单一同位素质量: 356.11946351
• SMILES: c1(cc(c2sccc2)ccc1OCC(=O)O)CN1CCC(C#N)CC1
• Canonical SMILES: N#CC1CCN(CC1)Cc1cc(ccc1OCC(=O)O)c1cccs1
• InChI: InChI=1S/C19H20N2O3S/c20-11-14-5-7-21(8-6-14)12-16-10-15(18-2-1-9-25-18)3-4-17(16)24-13-19(22)23/h1-4,9-10,14H,5-8,12-13H2,(H,22,23)
• InChIKey: ZDPILMCHEHJVRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 4.1266685
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.14359513
• LogD (pH = 7.4): -0.07389162
• Log P: 0.14482452
• 摩尔折射率: 96.5358 cm^3
• 极化性: 38.32166 Å^3
• 极化表面积: 73.56 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.19
• LOG S: -6.0
• 极化表面积: 73.56 Å^2
• 可自由旋转的化学键: 6