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

• ChemBase编号: 555680
• 分子式: C18H24FN3OS
• 平均质量: 349.4660632
• 单一同位素质量: 349.16241162
• SMILES: N1(C(CN(Cc2sc(nc2)C)CC1)CCO)Cc1ccc(F)cc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)Cc1cnc(s1)C
• InChI: InChI=1S/C18H24FN3OS/c1-14-20-10-18(24-14)13-21-7-8-22(17(12-21)6-9-23)11-15-2-4-16(19)5-3-15/h2-5,10,17,23H,6-9,11-13H2,1H3
• InChIKey: NZEVGRHVHLOISI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-fluorophenyl)methyl]-4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-fluorophenyl)methyl]-4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(4-fluorobenzyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.11149029
• LogD (pH = 7.4): 1.56222
• Log P: 1.9728589
• 摩尔折射率: 95.7409 cm^3
• 极化性: 36.79445 Å^3
• 极化表面积: 39.6 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: 4
• 质子供体: 1
• Log P: 2.76
• LOG S: -1.38
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6