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

• ChemBase编号: 413671
• 分子式: C11H18N4O2
• 平均质量: 238.28622
• 单一同位素质量: 238.14297584
• SMILES: n1(CC(=O)N2C[C@H]([C@](CC2)(O)C)C)nccn1
• Canonical SMILES: O=C(N1CC[C@]([C@@H](C1)C)(C)O)Cn1nccn1
• InChI: InChI=1S/C11H18N4O2/c1-9-7-14(6-3-11(9,2)17)10(16)8-15-12-4-5-13-15/h4-5,9,17H,3,6-8H2,1-2H3/t9-,11+/m1/s1
• InChIKey: OKOJHSUNKDCUHX-KOLCDFICSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.716384
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0782421
• LogD (pH = 7.4): -1.0782416
• Log P: -1.0782416
• 摩尔折射率: 74.3691 cm^3
• 极化性: 23.979048 Å^3
• 极化表面积: 71.25 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: 4
• 质子供体: 1
• Log P: -0.09
• LOG S: -2.17
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 2