2-(1,2-benzoxazol-3-yl)-1-(4-{[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 367472
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: n1nc(cn1CC1CCN(C(=O)Cc2noc3c2cccc3)CC1)CO
• Canonical SMILES: OCc1nnn(c1)CC1CCN(CC1)C(=O)Cc1noc2c1cccc2
• InChI: InChI=1S/C18H21N5O3/c24-12-14-11-23(21-19-14)10-13-5-7-22(8-6-13)18(25)9-16-15-3-1-2-4-17(15)26-20-16/h1-4,11,13,24H,5-10,12H2
• InChIKey: VSGZOCNDZFDDEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,2-benzoxazol-3-yl)-1-(4-{[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(1,2-benzoxazol-3-yl)-1-(4-{[4-(hydroxymethyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)ethanone
• 别名: (1-{[1-(1,2-benzisoxazol-3-ylacetyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6522657
• LogD (pH = 7.4): 0.6522666
• Log P: 0.6522668
• 摩尔折射率: 106.272 cm^3
• 极化性: 36.966805 Å^3
• 极化表面积: 97.28 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: 6
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.48
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 5