(3R,4R)-4-amino-1-(1-ethyl-3,5-dimethyl-1H-pyrazole-4-carbonyl)piperidin-3-ol

• ChemBase编号: 698860
• 分子式: C13H22N4O2
• 平均质量: 266.33938
• 单一同位素质量: 266.17427596
• SMILES: c1(C(=O)N2C[C@H]([C@@H](CC2)N)O)c(nn(c1C)CC)C
• Canonical SMILES: CCn1nc(c(c1C)C(=O)N1CC[C@H]([C@@H](C1)O)N)C
• InChI: InChI=1S/C13H22N4O2/c1-4-17-9(3)12(8(2)15-17)13(19)16-6-5-10(14)11(18)7-16/h10-11,18H,4-7,14H2,1-3H3/t10-,11-/m1/s1
• InChIKey: PCLXGCVZZMXDMQ-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-amino-1-(1-ethyl-3,5-dimethyl-1H-pyrazole-4-carbonyl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-amino-1-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)piperidin-3-ol
• 别名: (3R*,4R*)-4-amino-1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)carbonyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.219432
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.0711403
• LogD (pH = 7.4): -3.0623975
• Log P: -1.0922792
• 摩尔折射率: 84.8019 cm^3
• 极化性: 27.759783 Å^3
• 极化表面积: 84.38 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: 4
• 质子供体: 2
• Log P: -1.22
• LOG S: -1.41
• 极化表面积: 84.38 Å^2
• 可自由旋转的化学键: 2