(4S)-1-[(1-ethyl-1H-pyrazol-3-yl)methyl]-3,3,4-trimethylpiperidin-4-ol

• ChemBase编号: 748239
• 分子式: C14H25N3O
• 平均质量: 251.3678
• 单一同位素质量: 251.19976244
• SMILES: n1c(ccn1CC)CN1CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: CCn1ccc(n1)CN1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C14H25N3O/c1-5-17-8-6-12(15-17)10-16-9-7-14(4,18)13(2,3)11-16/h6,8,18H,5,7,9-11H2,1-4H3/t14-/m0/s1
• InChIKey: FIGMGKRCAQWPIP-AWEZNQCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.505546
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.55791736
• LogD (pH = 7.4): 1.0427074
• Log P: 1.3510939
• 摩尔折射率: 84.8523 cm^3
• 极化性: 28.7256 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.96
• LOG S: -0.85
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 3