2-[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]-6-methylpyridine-3-carboxylic acid

• ChemBase编号: 528689
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: c1(c(C(=O)O)ccc(n1)C)N1CC(N(Cc2oc(cc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)c1nc(C)ccc1C(=O)O
• InChI: InChI=1S/C19H25N3O4/c1-13-3-6-17(19(24)25)18(20-13)22-9-8-21(15(11-22)7-10-23)12-16-5-4-14(2)26-16/h3-6,15,23H,7-12H2,1-2H3,(H,24,25)
• InChIKey: WMNCHNGNKRILAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]-6-methylpyridine-3-carboxylic acid
• IUPAC传统名: 2-[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]-6-methylpyridine-3-carboxylic acid
• 别名: 2-{3-(2-hydroxyethyl)-4-[(5-methyl-2-furyl)methyl]-1-piperazinyl}-6-methylnicotinic acid

理论计算性质

JChem

• Acid pKa: 2.4651198
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.641942
• LogD (pH = 7.4): -1.2758054
• Log P: -1.1873187
• 摩尔折射率: 99.5221 cm^3
• 极化性: 37.228313 Å^3
• 极化表面积: 90.04 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: 2
• Log P: 1.12
• LOG S: -2.78
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 6