(3R,4R)-1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

• ChemBase编号: 458949
• 分子式: C17H31N3O2
• 平均质量: 309.44694
• 单一同位素质量: 309.24162725
• SMILES: n1n(c(cc1C)C)CCCN1C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)CCCn1nc(cc1C)C
• InChI: InChI=1S/C17H31N3O2/c1-14-13-19(10-6-17(14,21)7-11-22-4)8-5-9-20-16(3)12-15(2)18-20/h12,14,21H,5-11,13H2,1-4H3/t14-,17-/m1/s1
• InChIKey: LQOQZOBEJJFHSD-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-4-(2-methoxyethyl)-3-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.40566
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.792859
• LogD (pH = 7.4): -1.3834903
• Log P: 0.54477775
• 摩尔折射率: 101.5263 cm^3
• 极化性: 34.787434 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.37
• LOG S: -1.62
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 7