5-{4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenoxymethyl}furan-2-carboxylic acid

• ChemBase编号: 511735
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: c1(oc(cc1)COc1ccc(CN2CC(N(CC2)C)(C)C)cc1)C(=O)O
• Canonical SMILES: CN1CCN(CC1(C)C)Cc1ccc(cc1)OCc1ccc(o1)C(=O)O
• InChI: InChI=1S/C20H26N2O4/c1-20(2)14-22(11-10-21(20)3)12-15-4-6-16(7-5-15)25-13-17-8-9-18(26-17)19(23)24/h4-9H,10-14H2,1-3H3,(H,23,24)
• InChIKey: FWAURGOMBGKFHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenoxymethyl}furan-2-carboxylic acid
• IUPAC传统名: 5-{4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenoxymethyl}furan-2-carboxylic acid
• 别名: 5-({4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenoxy}methyl)-2-furoic acid

理论计算性质

JChem

• Acid pKa: 2.8533156
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.0707335
• LogD (pH = 7.4): -0.07801576
• Log P: -0.06854588
• 摩尔折射率: 100.3082 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.47
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 6