2-[4-(3-methylfuran-2-carbonyl)-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 538885
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: C(=O)(N1CC(N(Cc2nc(ccc2)C)CC1)CCO)c1c(cco1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)C(=O)c1occc1C
• InChI: InChI=1S/C19H25N3O3/c1-14-7-11-25-18(14)19(24)22-9-8-21(17(13-22)6-10-23)12-16-5-3-4-15(2)20-16/h3-5,7,11,17,23H,6,8-10,12-13H2,1-2H3
• InChIKey: QEUFLIKKMUBFDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3-methylfuran-2-carbonyl)-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(3-methylfuran-2-carbonyl)-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl]ethanol
• 别名: 2-{4-(3-methyl-2-furoyl)-1-[(6-methyl-2-pyridinyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.9217205
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47811034
• LogD (pH = 7.4): 0.83418906
• Log P: 0.8412934
• 摩尔折射率: 95.7649 cm^3
• 极化性: 36.574673 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.77
• LOG S: -1.06
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5