(3R,4R)-1-(1H-1,2,3-benzotriazole-5-carbonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 544211
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: N1(C(=O)c2cc3nn[nH]c3cc2)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)C(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C18H24N4O3/c1-12-11-22(7-6-18(12,24)14-4-8-25-9-5-14)17(23)13-2-3-15-16(10-13)20-21-19-15/h2-3,10,12,14,24H,4-9,11H2,1H3,(H,19,20,21)/t12-,18+/m1/s1
• InChIKey: XFNRUWPZOXIMRC-XIKOKIGWSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(1H-1,2,3-benzotriazole-5-carbonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-1-(1H-1,2,3-benzotriazole-5-carbonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-1-(1H-1,2,3-benzotriazol-5-ylcarbonyl)-3-methyl-4-(tetrahydro-2H-pyran-4-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 8.207045
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7413812
• LogD (pH = 7.4): 0.6809309
• Log P: 0.7422133
• 摩尔折射率: 94.2537 cm^3
• 极化性: 36.725098 Å^3
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.49
• LOG S: -2.13
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 2