2-(2H-1,2,3-benzotriazol-2-yl)-1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]ethan-1-one

• ChemBase编号: 514832
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C17H24N4O3/c1-16(2)11-20(9-8-17(16,23)12-24-3)15(22)10-21-18-13-6-4-5-7-14(13)19-21/h4-7,23H,8-12H2,1-3H3/t17-/m1/s1
• InChIKey: CVGZPKXVPFHWFX-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,2,3-benzotriazol-2-yl)-1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(1,2,3-benzotriazol-2-yl)-1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]ethanone
• 别名: (4S*)-1-(2H-1,2,3-benzotriazol-2-ylacetyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

理论计算性质

JChem

• LogD (pH = 7.4): 0.7715036
• Log P: 0.7715039
• 摩尔折射率: 100.7131 cm^3
• 极化性: 35.818264 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
• Acid pKa: 13.546766
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7715035

Provided by Chembridge

• Log P: 1.99
• LOG S: -3.32
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1