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

• ChemBase编号: 506001
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(c(C(=O)N)ccc(n1)C)N1CC(N(Cc2oc(cc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)c1nc(C)ccc1C(=O)N
• InChI: InChI=1S/C19H26N4O3/c1-13-3-6-17(18(20)25)19(21-13)23-9-8-22(15(11-23)7-10-24)12-16-5-4-14(2)26-16/h3-6,15,24H,7-12H2,1-2H3,(H2,20,25)
• InChIKey: LZFQFVYFJGJUDO-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-carboxamide
• IUPAC传统名: 2-[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]-6-methylpyridine-3-carboxamide
• 别名: 2-{3-(2-hydroxyethyl)-4-[(5-methyl-2-furyl)methyl]-1-piperazinyl}-6-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.042255
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2749819
• LogD (pH = 7.4): 0.42120406
• Log P: 0.7011107
• 摩尔折射率: 101.3443 cm^3
• 极化性: 37.721687 Å^3
• 极化表面积: 95.83 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: 2
• Log P: 0.86
• LOG S: -2.55
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 6