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

• ChemBase编号: 751595
• 分子式: C15H18FN3OS
• 平均质量: 307.3863232
• 单一同位素质量: 307.11546143
• SMILES: c1(nc(cs1)CO)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: OCc1csc(n1)N1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C15H18FN3OS/c16-13-3-1-2-12(8-13)9-18-4-6-19(7-5-18)15-17-14(10-20)11-21-15/h1-3,8,11,20H,4-7,9-10H2
• InChIKey: RQHKEHUABGPJAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-1,3-thiazol-4-yl)methanol
• IUPAC传统名: (2-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-1,3-thiazol-4-yl)methanol
• 别名: {2-[4-(3-fluorobenzyl)-1-piperazinyl]-1,3-thiazol-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 13.989538
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2464255
• LogD (pH = 7.4): 2.3769314
• Log P: 2.4527493
• 摩尔折射率: 82.3411 cm^3
• 极化性: 30.983946 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.6
• LOG S: -0.95
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4