(4S)-1-(4-chloro-1-ethyl-1H-pyrazole-5-carbonyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

• ChemBase编号: 324593
• 分子式: C15H24ClN3O3
• 平均质量: 329.82236
• 单一同位素质量: 329.15061932
• SMILES: c1(C(=O)N2CC([C@](CC2)(O)COC)(C)C)n(ncc1Cl)CC
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)c1c(Cl)cnn1CC
• InChI: InChI=1S/C15H24ClN3O3/c1-5-19-12(11(16)8-17-19)13(20)18-7-6-15(21,10-22-4)14(2,3)9-18/h8,21H,5-7,9-10H2,1-4H3/t15-/m1/s1
• InChIKey: RQEPWNNFYSVRHU-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1-(4-chloro-1-ethyl-1H-pyrazole-5-carbonyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• IUPAC传统名: (4S)-1-(4-chloro-2-ethylpyrazole-3-carbonyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• 别名: (4S)-1-[(4-chloro-1-ethyl-1H-pyrazol-5-yl)carbonyl]-4-(methoxymethyl)-3,3-dimethyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.546735
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7464781
• LogD (pH = 7.4): 0.7464797
• Log P: 0.74648
• 摩尔折射率: 96.6808 cm^3
• 极化性: 32.740433 Å^3
• 极化表面积: 67.59 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: 4
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.24
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4