1-[1-({1-[(1-ethyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]ethan-1-ol

• ChemBase编号: 774570
• 分子式: C16H26N6O
• 平均质量: 318.41724
• 单一同位素质量: 318.21680948
• SMILES: c1(nnn(c1)CC1CCN(Cc2n(cnc2)CC)CC1)C(O)C
• Canonical SMILES: CCn1cncc1CN1CCC(CC1)Cn1nnc(c1)C(O)C
• InChI: InChI=1S/C16H26N6O/c1-3-21-12-17-8-15(21)10-20-6-4-14(5-7-20)9-22-11-16(13(2)23)18-19-22/h8,11-14,23H,3-7,9-10H2,1-2H3
• InChIKey: HGLSBGDFBDVGJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-({1-[(1-ethyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]ethan-1-ol
• IUPAC传统名: 1-[1-({1-[(3-ethylimidazol-4-yl)methyl]piperidin-4-yl}methyl)-1,2,3-triazol-4-yl]ethanol
• 别名: 1-[1-({1-[(1-ethyl-1H-imidazol-5-yl)methyl]-4-piperidinyl}methyl)-1H-1,2,3-triazol-4-yl]ethanol

理论计算性质

JChem

• Log P: 0.4970115
• 摩尔折射率: 101.4653 cm^3
• 极化性: 34.185764 Å^3
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.818935
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8838484
• LogD (pH = 7.4): -0.27314413

Provided by Chembridge

• Log P: -0.42
• LOG S: -1.47
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1