(4S)-1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

• ChemBase编号: 788798
• 分子式: C17H31N3O2
• 平均质量: 309.44694
• 单一同位素质量: 309.24162725
• SMILES: c1(c(n(nc1C)CC)C)CN1CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C17H31N3O2/c1-7-20-14(3)15(13(2)18-20)10-19-9-8-17(21,12-22-6)16(4,5)11-19/h21H,7-12H2,1-6H3/t17-/m1/s1
• InChIKey: MPUKIEIBUXQRCN-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• IUPAC传统名: (4S)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• 别名: (4S*)-1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.548411
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6255889
• LogD (pH = 7.4): 0.1355802
• Log P: 1.1967701
• 摩尔折射率: 101.4106 cm^3
• 极化性: 34.78349 Å^3
• 极化表面积: 50.52 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: 1
• Log P: 1.33
• LOG S: -1.58
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 5