2-{1-[(3,4-difluorophenyl)methyl]-4-(6-methylpyridazin-3-yl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 781341
• 分子式: C18H22F2N4O
• 平均质量: 348.3902864
• 单一同位素质量: 348.17616778
• SMILES: N1(c2nnc(cc2)C)CC(N(Cc2cc(c(cc2)F)F)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)c1ccc(nn1)C
• InChI: InChI=1S/C18H22F2N4O/c1-13-2-5-18(22-21-13)24-8-7-23(15(12-24)6-9-25)11-14-3-4-16(19)17(20)10-14/h2-5,10,15,25H,6-9,11-12H2,1H3
• InChIKey: HKOCCWDCTFSBGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,4-difluorophenyl)methyl]-4-(6-methylpyridazin-3-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3,4-difluorophenyl)methyl]-4-(6-methylpyridazin-3-yl)piperazin-2-yl}ethanol
• 别名: 2-[1-(3,4-difluorobenzyl)-4-(6-methyl-3-pyridazinyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921722
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.80605733
• LogD (pH = 7.4): 1.8396754
• Log P: 1.8962964
• 摩尔折射率: 95.0214 cm^3
• 极化性: 34.71705 Å^3
• 极化表面积: 52.49 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: 4
• 质子供体: 1
• Log P: 1.16
• LOG S: -1.72
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5