1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-4-(2-methyl-1H-imidazol-1-yl)butan-1-one

• ChemBase编号: 490189
• 分子式: C15H25N3O2
• 平均质量: 279.3779
• 单一同位素质量: 279.19467706
• SMILES: N1(C(=O)CCCn2c(ncc2)C)C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: O=C(N1CC[C@]([C@@H](C1)C)(C)O)CCCn1ccnc1C
• InChI: InChI=1S/C15H25N3O2/c1-12-11-18(9-6-15(12,3)20)14(19)5-4-8-17-10-7-16-13(17)2/h7,10,12,20H,4-6,8-9,11H2,1-3H3/t12-,15+/m1/s1
• InChIKey: OJSMPXDXYZRCPU-DOMZBBRYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-4-(2-methyl-1H-imidazol-1-yl)butan-1-one
• IUPAC传统名: 1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one
• 别名: (3R*,4S*)-3,4-dimethyl-1-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]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): -1.0893667
• LogD (pH = 7.4): -0.32152373
• Log P: -0.07645682
• 摩尔折射率: 78.2837 cm^3
• 极化性: 30.271023 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.42
• LOG S: -1.6
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4