2-fluoro-6-({4-[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)phenol

• ChemBase编号: 388732
• 分子式: C18H19FN4OS
• 平均质量: 358.4330632
• 单一同位素质量: 358.12636047
• SMILES: n1n(cc(n1)c1cscc1)C1CCN(Cc2c(c(F)ccc2)O)CC1
• Canonical SMILES: Fc1cccc(c1O)CN1CCC(CC1)n1nnc(c1)c1cscc1
• InChI: InChI=1S/C18H19FN4OS/c19-16-3-1-2-13(18(16)24)10-22-7-4-15(5-8-22)23-11-17(20-21-23)14-6-9-25-12-14/h1-3,6,9,11-12,15,24H,4-5,7-8,10H2
• InChIKey: SCKIAEQBOVCNQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-6-({4-[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)phenol
• IUPAC传统名: 2-fluoro-6-({4-[4-(thiophen-3-yl)-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)phenol
• 别名: 2-fluoro-6-({4-[4-(3-thienyl)-1H-1,2,3-triazol-1-yl]-1-piperidinyl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 6.936185
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8350391
• LogD (pH = 7.4): 2.1023529
• Log P: 2.184635
• 摩尔折射率: 107.4494 cm^3
• 极化性: 37.49769 Å^3
• 极化表面积: 54.18 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: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -2.47
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 4