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

• ChemBase编号: 768057
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(C(=O)N2CCC(Cn3nnc(c3)CO)CC2)cc(oc1C)C(C)C
• Canonical SMILES: OCc1nnn(c1)CC1CCN(CC1)C(=O)c1cc(oc1C)C(C)C
• InChI: InChI=1S/C18H26N4O3/c1-12(2)17-8-16(13(3)25-17)18(24)21-6-4-14(5-7-21)9-22-10-15(11-23)19-20-22/h8,10,12,14,23H,4-7,9,11H2,1-3H3
• InChIKey: HPPZYDWBERMBOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.904898
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3296901
• LogD (pH = 7.4): 1.329691
• Log P: 1.3296912
• 摩尔折射率: 106.6313 cm^3
• 极化性: 35.52035 Å^3
• 极化表面积: 84.39 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: 0.63
• LOG S: -2.26
• 极化表面积: 84.39 Å^2
• 可自由旋转的化学键: 5