(3R,4R)-1-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}-4-cyclobutyl-3-methylpiperidin-4-ol

• ChemBase编号: 479775
• 分子式: C19H27ClN4O2
• 平均质量: 378.89628
• 单一同位素质量: 378.1822538
• SMILES: c1(c(nn(c1Cl)C)c1noc(c1)C)CN1C[C@H]([C@@](CC1)(C1CCC1)O)C
• Canonical SMILES: Cc1onc(c1)c1nn(c(c1CN1CC[C@@]([C@@H](C1)C)(O)C1CCC1)Cl)C
• InChI: InChI=1S/C19H27ClN4O2/c1-12-10-24(8-7-19(12,25)14-5-4-6-14)11-15-17(21-23(3)18(15)20)16-9-13(2)26-22-16/h9,12,14,25H,4-8,10-11H2,1-3H3/t12-,19+/m1/s1
• InChIKey: XKUJQGLVUUTKCU-BLVKFPJESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}-4-cyclobutyl-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-1-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl}-4-cyclobutyl-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-1-{[5-chloro-1-methyl-3-(5-methylisoxazol-3-yl)-1H-pyrazol-4-yl]methyl}-4-cyclobutyl-3-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.28113
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.23083106
• LogD (pH = 7.4): 1.9790188
• Log P: 2.5908885
• 摩尔折射率: 113.8672 cm^3
• 极化性: 40.467846 Å^3
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.76
• LOG S: -2.46
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 4