2-{[4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]methyl}-4-fluorophenol

• ChemBase编号: 632935
• 分子式: C19H25FN4O
• 平均质量: 344.4264032
• 单一同位素质量: 344.20123966
• SMILES: n1n(cc(n1)C1CCCC1)C1CCN(Cc2c(ccc(c2)F)O)CC1
• Canonical SMILES: Fc1ccc(c(c1)CN1CCC(CC1)n1nnc(c1)C1CCCC1)O
• InChI: InChI=1S/C19H25FN4O/c20-16-5-6-19(25)15(11-16)12-23-9-7-17(8-10-23)24-13-18(21-22-24)14-3-1-2-4-14/h5-6,11,13-14,17,25H,1-4,7-10,12H2
• InChIKey: JDIXDANOSMSCTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]methyl}-4-fluorophenol
• IUPAC传统名: 2-{[4-(4-cyclopentyl-1,2,3-triazol-1-yl)piperidin-1-yl]methyl}-4-fluorophenol
• 别名: 2-{[4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)-1-piperidinyl]methyl}-4-fluorophenol

理论计算性质

JChem

• Acid pKa: 7.9147763
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5376707
• LogD (pH = 7.4): 2.2070787
• Log P: 2.5582964
• 摩尔折射率: 106.7721 cm^3
• 极化性: 36.291126 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: 2.87
• LOG S: -2.57
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 4