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

• ChemBase编号: 379064
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: n1nc(cn1CC1CCN(Cc2oc(cc2)C)CC1)CO
• Canonical SMILES: OCc1nnn(c1)CC1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C15H22N4O2/c1-12-2-3-15(21-12)10-18-6-4-13(5-7-18)8-19-9-14(11-20)16-17-19/h2-3,9,13,20H,4-8,10-11H2,1H3
• InChIKey: YSKFSCMEFLOHJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.9049
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1191819
• LogD (pH = 7.4): -0.37976047
• Log P: 0.8060401
• 摩尔折射率: 92.0344 cm^3
• 极化性: 30.566076 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: 0.57
• LOG S: -0.8
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 5