(1S,2S,4R)-4-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

• ChemBase编号: 628779
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: [C@]12(C([C@@]([C@H](C1)O)(CC2)C)(C)C)C(=O)N1CCC(c2c(cn[nH]2)CC)CC1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)[C@]12CC[C@@](C2(C)C)([C@H](C1)O)C
• InChI: InChI=1S/C21H33N3O2/c1-5-14-13-22-23-17(14)15-6-10-24(11-7-15)18(26)21-9-8-20(4,16(25)12-21)19(21,2)3/h13,15-16,25H,5-12H2,1-4H3,(H,22,23)/t16-,20+,21-/m0/s1
• InChIKey: RWCPMLQIJWYDHT-DQLDELGASA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,4R)-4-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
• IUPAC传统名: (1S,2S,4R)-4-[4-(4-ethyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
• 别名: (1S*,2S*,4R*)-4-{[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

理论计算性质

JChem

• Acid pKa: 14.563252
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4968355
• LogD (pH = 7.4): 2.4970155
• Log P: 2.4970179
• 摩尔折射率: 103.1919 cm^3
• 极化性: 39.848194 Å^3
• 极化表面积: 69.22 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: 2
• Log P: 3.03
• LOG S: -4.41
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3