4-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]butan-1-one

• ChemBase编号: 342961
• 分子式: C16H27N3O3
• 平均质量: 309.40388
• 单一同位素质量: 309.20524174
• SMILES: n1n(c(cc1C)C)CCCC(=O)N1C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)CCCn1nc(cc1C)C
• InChI: InChI=1S/C16H27N3O3/c1-4-16(22)7-9-18(11-14(16)20)15(21)6-5-8-19-13(3)10-12(2)17-19/h10,14,20,22H,4-9,11H2,1-3H3/t14-,16-/m1/s1
• InChIKey: MISBFVDZAAFOBP-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]butan-1-one
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]butan-1-one
• 别名: (3R*,4R*)-1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-4-ethylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.381911
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.19609368
• LogD (pH = 7.4): -0.19307102
• Log P: -0.19303189
• 摩尔折射率: 95.8408 cm^3
• 极化性: 32.665447 Å^3
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.96
• LOG S: -2.28
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 5