(4S)-3,3,4-trimethyl-1-(1-methyl-1H-pyrazole-3-carbonyl)piperidin-4-ol

• ChemBase编号: 550412
• 分子式: C13H21N3O2
• 平均质量: 251.32474
• 单一同位素质量: 251.16337693
• SMILES: c1(nn(cc1)C)C(=O)N1CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: Cn1ccc(n1)C(=O)N1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C13H21N3O2/c1-12(2)9-16(8-6-13(12,3)18)11(17)10-5-7-15(4)14-10/h5,7,18H,6,8-9H2,1-4H3/t13-/m0/s1
• InChIKey: XRWYAQNBPYFYPS-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-3,3,4-trimethyl-1-(1-methyl-1H-pyrazole-3-carbonyl)piperidin-4-ol
• IUPAC传统名: (4S)-3,3,4-trimethyl-1-(1-methylpyrazole-3-carbonyl)piperidin-4-ol
• 别名: (4S*)-3,3,4-trimethyl-1-[(1-methyl-1H-pyrazol-3-yl)carbonyl]piperidin-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): 0.65525866
• LogD (pH = 7.4): 0.65525997
• Log P: 0.65526
• 摩尔折射率: 80.583 cm^3
• 极化性: 26.387962 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.69
• LOG S: -1.75
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 1