2-{[4-(furan-2-ylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]methyl}-6-methylpyridin-3-ol

• ChemBase编号: 655909
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N1(C(CN(Cc2nc(ccc2O)C)CC1)CCO)Cc1occc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccco1)Cc1nc(C)ccc1O
• InChI: InChI=1S/C18H25N3O3/c1-14-4-5-18(23)17(19-14)13-20-7-8-21(15(11-20)6-9-22)12-16-3-2-10-24-16/h2-5,10,15,22-23H,6-9,11-13H2,1H3
• InChIKey: RZBWJHPWKMHAHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(furan-2-ylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]methyl}-6-methylpyridin-3-ol
• IUPAC传统名: 2-{[4-(furan-2-ylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]methyl}-6-methylpyridin-3-ol
• 别名: 2-{[4-(2-furylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]methyl}-6-methylpyridin-3-ol

理论计算性质

JChem

• Acid pKa: 8.399092
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4285476
• LogD (pH = 7.4): 0.23572436
• Log P: 0.3842738
• 摩尔折射率: 92.3755 cm^3
• 极化性: 35.932945 Å^3
• 极化表面积: 72.97 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: 2.19
• LOG S: -2.48
• 极化表面积: 72.97 Å^2
• 可自由旋转的化学键: 6