4-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]butan-1-one

• ChemBase编号: 328273
• 分子式: C16H27N3O2
• 平均质量: 293.40448
• 单一同位素质量: 293.21032712
• SMILES: n1n(c(cc1C)C)CCCC(=O)N1C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: O=C(N1CC[C@]([C@@H](C1)C)(C)O)CCCn1nc(cc1C)C
• InChI: InChI=1S/C16H27N3O2/c1-12-11-18(9-7-16(12,4)21)15(20)6-5-8-19-14(3)10-13(2)17-19/h10,12,21H,5-9,11H2,1-4H3/t12-,16+/m1/s1
• InChIKey: UPIHRDFYWFIYSE-WBMJQRKESA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]butan-1-one
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]butan-1-one
• 别名: (3R*,4S*)-1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-3,4-dimethylpiperidin-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): 0.4510021
• LogD (pH = 7.4): 0.45402524
• Log P: 0.45406395
• 摩尔折射率: 94.6361 cm^3
• 极化性: 32.022793 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: 1.64
• LOG S: -2.74
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4