(3R,4R)-4-ethyl-1-(1-ethyl-1H-pyrazole-4-carbonyl)piperidine-3,4-diol

• ChemBase编号: 336394
• 分子式: C13H21N3O3
• 平均质量: 267.32414
• 单一同位素质量: 267.15829155
• SMILES: c1(C(=O)N2C[C@H]([C@@](CC2)(O)CC)O)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CC[C@]([C@@H](C1)O)(O)CC
• InChI: InChI=1S/C13H21N3O3/c1-3-13(19)5-6-15(9-11(13)17)12(18)10-7-14-16(4-2)8-10/h7-8,11,17,19H,3-6,9H2,1-2H3/t11-,13-/m1/s1
• InChIKey: OLHDJUZPPPDLTG-DGCLKSJQSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-ethyl-1-(1-ethyl-1H-pyrazole-4-carbonyl)piperidine-3,4-diol
• IUPAC传统名: (3R,4R)-4-ethyl-1-(1-ethylpyrazole-4-carbonyl)piperidine-3,4-diol
• 别名: (3R*,4R*)-4-ethyl-1-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.3815365
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.51324266
• LogD (pH = 7.4): -0.5132304
• Log P: -0.5132298
• 摩尔折射率: 82.5654 cm^3
• 极化性: 27.041348 Å^3
• 极化表面积: 78.59 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: 4
• 质子供体: 2
• Log P: -0.75
• LOG S: -1.82
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 3