(4S)-1-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)-3,3,4-trimethylpiperidin-4-ol

• ChemBase编号: 395649
• 分子式: C15H25N3O2
• 平均质量: 279.3779
• 单一同位素质量: 279.19467706
• SMILES: c1(nn(c(c1)C)CC)C(=O)N1CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: CCn1nc(cc1C)C(=O)N1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C15H25N3O2/c1-6-18-11(2)9-12(16-18)13(19)17-8-7-15(5,20)14(3,4)10-17/h9,20H,6-8,10H2,1-5H3/t15-/m0/s1
• InChIKey: WNQZEJVFDYHCTL-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)-3,3,4-trimethylpiperidin-4-ol
• IUPAC传统名: (4S)-1-(1-ethyl-5-methylpyrazole-3-carbonyl)-3,3,4-trimethylpiperidin-4-ol
• 别名: (4S*)-1-[(1-ethyl-5-methyl-1H-pyrazol-3-yl)carbonyl]-3,3,4-trimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.503878
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2116256
• LogD (pH = 7.4): 1.2116293
• Log P: 1.2116293
• 摩尔折射率: 90.4813 cm^3
• 极化性: 29.981798 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.3
• LOG S: -2.8
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 2