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

• ChemBase编号: 508219
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: n1nc(cn1CC1CCN(Cc2cc3c(OCC3)cc2)CC1)CO
• Canonical SMILES: OCc1nnn(c1)CC1CCN(CC1)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C18H24N4O2/c23-13-17-12-22(20-19-17)11-14-3-6-21(7-4-14)10-15-1-2-18-16(9-15)5-8-24-18/h1-2,9,12,14,23H,3-8,10-11,13H2
• InChIKey: AQXYXXKENYZZCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methanol
• IUPAC传统名: (1-{[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)methanol
• 别名: (1-{[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5772667
• LogD (pH = 7.4): 0.13601972
• Log P: 1.4284494
• 摩尔折射率: 104.2666 cm^3
• 极化性: 35.471355 Å^3
• 极化表面积: 63.41 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: 0.95
• LOG S: -1.4
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 5