1-(1-{1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)propan-2-ol

• ChemBase编号: 507499
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: n1n(cc(n1)CC(O)C)C1CCN(Cc2oc(cc2)CC)CC1
• Canonical SMILES: CCc1ccc(o1)CN1CCC(CC1)n1nnc(c1)CC(O)C
• InChI: InChI=1S/C17H26N4O2/c1-3-16-4-5-17(23-16)12-20-8-6-15(7-9-20)21-11-14(18-19-21)10-13(2)22/h4-5,11,13,15,22H,3,6-10,12H2,1-2H3
• InChIKey: NOGHLNNUPCPGTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.265015
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1488537
• LogD (pH = 7.4): 0.62489563
• Log P: 1.5215495
• 摩尔折射率: 100.8586 cm^3
• 极化性: 34.16655 Å^3
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.79
• LOG S: -1.19
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 6