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

• ChemBase编号: 508367
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: c1(oc(cc1)COc1ccc(CN2CCC(CC2)N(C)C)cc1)C(=O)O
• Canonical SMILES: CN(C1CCN(CC1)Cc1ccc(cc1)OCc1ccc(o1)C(=O)O)C
• InChI: InChI=1S/C20H26N2O4/c1-21(2)16-9-11-22(12-10-16)13-15-3-5-17(6-4-15)25-14-18-7-8-19(26-18)20(23)24/h3-8,16H,9-14H2,1-2H3,(H,23,24)
• InChIKey: XOVSEFLLTPWUIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.112279
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9097095
• LogD (pH = 7.4): -0.6836611
• Log P: -0.6142582
• 摩尔折射率: 100.6522 cm^3
• 极化性: 38.690655 Å^3
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.59
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 7