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

• ChemBase编号: 666562
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: n1n(cc(n1)CCO)C1CCN(C(=O)c2cc3c(OC(C3)C)cc2)CC1
• Canonical SMILES: OCCc1nnn(c1)C1CCN(CC1)C(=O)c1ccc2c(c1)CC(O2)C
• InChI: InChI=1S/C19H24N4O3/c1-13-10-15-11-14(2-3-18(15)26-13)19(25)22-7-4-17(5-8-22)23-12-16(6-9-24)20-21-23/h2-3,11-13,17,24H,4-10H2,1H3
• InChIKey: QRFDGLXHNYXWHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.52424
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9780279
• LogD (pH = 7.4): 0.978032
• Log P: 0.97803205
• 摩尔折射率: 108.8959 cm^3
• 极化性: 36.819077 Å^3
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.22
• LOG S: -2.92
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 4