[5-({4-[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)furan-2-yl]methanol

• ChemBase编号: 864238
• 分子式: C19H21FN4O2
• 平均质量: 356.3940432
• 单一同位素质量: 356.16485415
• SMILES: n1n(cc(n1)c1ccc(cc1)F)C1CCN(Cc2oc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(o1)CN1CCC(CC1)n1nnc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C19H21FN4O2/c20-15-3-1-14(2-4-15)19-12-24(22-21-19)16-7-9-23(10-8-16)11-17-5-6-18(13-25)26-17/h1-6,12,16,25H,7-11,13H2
• InChIKey: YMBLDLUDRROOTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-({4-[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)furan-2-yl]methanol
• IUPAC传统名: [5-({4-[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)furan-2-yl]methanol
• 别名: [5-({4-[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]-1-piperidinyl}methyl)-2-furyl]methanol

理论计算性质

JChem

• Acid pKa: 13.726012
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.46419862
• LogD (pH = 7.4): 1.3098727
• Log P: 2.1601849
• 摩尔折射率: 107.447 cm^3
• 极化性: 37.548557 Å^3
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.73
• LOG S: -2.27
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 5