2-{4-[(3,5-dichloropyridin-4-yl)methyl]-1-(furan-2-ylmethyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 613204
• 分子式: C17H21Cl2N3O2
• 平均质量: 370.27354
• 单一同位素质量: 369.10108229
• SMILES: c1(CN2CC(N(Cc3occc3)CC2)CCO)c(Cl)cncc1Cl
• Canonical SMILES: OCCC1CN(CCN1Cc1ccco1)Cc1c(Cl)cncc1Cl
• InChI: InChI=1S/C17H21Cl2N3O2/c18-16-8-20-9-17(19)15(16)12-21-4-5-22(13(10-21)3-6-23)11-14-2-1-7-24-14/h1-2,7-9,13,23H,3-6,10-12H2
• InChIKey: UBTUDCBVQLQDNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3,5-dichloropyridin-4-yl)methyl]-1-(furan-2-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(3,5-dichloropyridin-4-yl)methyl]-1-(furan-2-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[4-[(3,5-dichloropyridin-4-yl)methyl]-1-(2-furylmethyl)piperazin-2-yl]ethanol

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.063841864
• LogD (pH = 7.4): 1.6614736
• Log P: 1.9665236
• 摩尔折射率: 95.9349 cm^3
• 极化性: 37.37672 Å^3
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.9217415

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.99
• LOG S: -3.45
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 6