2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 640532
• 分子式: C19H26FN3O2S
• 平均质量: 379.4920432
• 单一同位素质量: 379.17297631
• SMILES: N1(Cc2c(cc(cc2)OC)F)C(CN(Cc2sc(nc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1F)OC)Cc1cnc(s1)C
• InChI: InChI=1S/C19H26FN3O2S/c1-14-21-10-18(26-14)13-22-6-7-23(16(12-22)5-8-24)11-15-3-4-17(25-2)9-19(15)20/h3-4,9-10,16,24H,5-8,11-13H2,1-2H3
• InChIKey: YHLRAWAGUFXWGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(2-fluoro-4-methoxybenzyl)-4-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.07508244
• LogD (pH = 7.4): 1.5166415
• Log P: 1.8151877
• 摩尔折射率: 102.2041 cm^3
• 极化性: 39.329582 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.82
• LOG S: -0.91
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 6