1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 445229
• 分子式: C14H23N3O2
• 平均质量: 265.35132
• 单一同位素质量: 265.17902699
• SMILES: N1(C(=O)CCc2cn(nc2)C)C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: O=C(N1CC[C@]([C@@H](C1)C)(C)O)CCc1cnn(c1)C
• InChI: InChI=1S/C14H23N3O2/c1-11-9-17(7-6-14(11,2)19)13(18)5-4-12-8-15-16(3)10-12/h8,10-11,19H,4-7,9H2,1-3H3/t11-,14+/m1/s1
• InChIKey: RBSDAKSCYUENAC-RISCZKNCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
• 别名: (3R*,4S*)-3,4-dimethyl-1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.716387
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.20168869
• LogD (pH = 7.4): 0.20179084
• Log P: 0.20179217
• 摩尔折射率: 85.2645 cm^3
• 极化性: 28.42361 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.41
• LOG S: -1.49
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3