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

• ChemBase编号: 772307
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: n1n(cc(n1)c1cscc1)C1CCN(Cc2oc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(o1)CN1CCC(CC1)n1nnc(c1)c1cscc1
• InChI: InChI=1S/C17H20N4O2S/c22-11-16-2-1-15(23-16)9-20-6-3-14(4-7-20)21-10-17(18-19-21)13-5-8-24-12-13/h1-2,5,8,10,12,14,22H,3-4,6-7,9,11H2
• InChIKey: RREDDEAFNAXHMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-({4-[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)furan-2-yl]methanol
• IUPAC传统名: [5-({4-[4-(thiophen-3-yl)-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)furan-2-yl]methanol
• 别名: [5-({4-[4-(3-thienyl)-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): -0.82078606
• LogD (pH = 7.4): 0.95321965
• Log P: 1.7979249
• 摩尔折射率: 104.3364 cm^3
• 极化性: 36.559765 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: 1.24
• LOG S: -1.77
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 5