2-{2-[(4-cyano-4-methylpiperidin-1-yl)methyl]-4-(thiophen-3-yl)phenoxy}acetic acid

• ChemBase编号: 428346
• 分子式: C20H22N2O3S
• 平均质量: 370.46528
• 单一同位素质量: 370.13511357
• SMILES: c1(cc(c2cscc2)ccc1OCC(=O)O)CN1CCC(C#N)(CC1)C
• Canonical SMILES: N#CC1(C)CCN(CC1)Cc1cc(ccc1OCC(=O)O)c1cscc1
• InChI: InChI=1S/C20H22N2O3S/c1-20(14-21)5-7-22(8-6-20)11-17-10-15(16-4-9-26-13-16)2-3-18(17)25-12-19(23)24/h2-4,9-10,13H,5-8,11-12H2,1H3,(H,23,24)
• InChIKey: ODZOTZIFKXFFCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(4-cyano-4-methylpiperidin-1-yl)methyl]-4-(thiophen-3-yl)phenoxy}acetic acid
• IUPAC传统名: 2-[(4-cyano-4-methylpiperidin-1-yl)methyl]-4-(thiophen-3-yl)phenoxyacetic acid
• 别名: [2-[(4-cyano-4-methylpiperidin-1-yl)methyl]-4-(3-thienyl)phenoxy]acetic acid

理论计算性质

JChem

• Acid pKa: 4.1618586
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6528127
• LogD (pH = 7.4): 0.5474548
• Log P: 0.65994495
• 摩尔折射率: 101.2527 cm^3
• 极化性: 40.156075 Å^3
• 极化表面积: 73.56 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: 5
• 质子供体: 1
• Log P: 2.58
• LOG S: -6.44
• 极化表面积: 73.56 Å^2
• 可自由旋转的化学键: 6