5-{4-[(4-cyanopiperidin-1-yl)methyl]phenoxymethyl}furan-2-carboxylic acid

• ChemBase编号: 369486
• 分子式: C19H20N2O4
• 平均质量: 340.3731
• 单一同位素质量: 340.14230713
• SMILES: c1(oc(cc1)COc1ccc(CN2CCC(C#N)CC2)cc1)C(=O)O
• Canonical SMILES: N#CC1CCN(CC1)Cc1ccc(cc1)OCc1ccc(o1)C(=O)O
• InChI: InChI=1S/C19H20N2O4/c20-11-14-7-9-21(10-8-14)12-15-1-3-16(4-2-15)24-13-17-5-6-18(25-17)19(22)23/h1-6,14H,7-10,12-13H2,(H,22,23)
• InChIKey: PKLMKZXZSPRNSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(4-cyanopiperidin-1-yl)methyl]phenoxymethyl}furan-2-carboxylic acid
• IUPAC传统名: 5-{4-[(4-cyanopiperidin-1-yl)methyl]phenoxymethyl}furan-2-carboxylic acid
• 别名: 5-({4-[(4-cyanopiperidin-1-yl)methyl]phenoxy}methyl)-2-furoic acid

理论计算性质

JChem

• Acid pKa: 3.112358
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.47910485
• LogD (pH = 7.4): -0.59354436
• Log P: -0.48104343
• 摩尔折射率: 92.5623 cm^3
• 极化性: 35.186172 Å^3
• 极化表面积: 86.7 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: 1.57
• LOG S: -3.29
• 极化表面积: 86.7 Å^2
• 可自由旋转的化学键: 6