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

• ChemBase编号: 639445
• 分子式: C19H25FN4O2
• 平均质量: 360.4258032
• 单一同位素质量: 360.19615428
• SMILES: N1(c2nnc(cc2)C)CC(N(Cc2c(cc(cc2)OC)F)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1F)OC)c1ccc(nn1)C
• InChI: InChI=1S/C19H25FN4O2/c1-14-3-6-19(22-21-14)24-9-8-23(16(13-24)7-10-25)12-15-4-5-17(26-2)11-18(15)20/h3-6,11,16,25H,7-10,12-13H2,1-2H3
• InChIKey: SFBIGYVOGIOVFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921722
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3857628
• LogD (pH = 7.4): 1.5212113
• Log P: 1.5959232
• 摩尔折射率: 101.2682 cm^3
• 极化性: 37.54193 Å^3
• 极化表面积: 61.72 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: 1
• Log P: 1.16
• LOG S: -1.81
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 6