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

• ChemBase编号: 706412
• 分子式: C15H25N3O2
• 平均质量: 279.3779
• 单一同位素质量: 279.19467706
• SMILES: N1(C(=O)CCc2cn(nc2)C)CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: O=C(N1CC[C@](C(C1)(C)C)(C)O)CCc1cnn(c1)C
• InChI: InChI=1S/C15H25N3O2/c1-14(2)11-18(8-7-15(14,3)20)13(19)6-5-12-9-16-17(4)10-12/h9-10,20H,5-8,11H2,1-4H3/t15-/m0/s1
• InChIKey: YNOLYSHQLKLWTF-HNNXBMFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.503913
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6940401
• LogD (pH = 7.4): 0.6941424
• Log P: 0.6941438
• 摩尔折射率: 89.6074 cm^3
• 极化性: 30.26071 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: 0.96
• LOG S: -2.06
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3