(3S,4R)-4-methyl-3-(2-methylpropyl)-1-[2-(1H-pyrazol-1-yl)benzoyl]piperidin-4-ol

• ChemBase编号: 563147
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: C(=O)(c1c(n2nccc2)cccc1)N1C[C@@H]([C@@](CC1)(O)C)CC(C)C
• Canonical SMILES: CC(C[C@H]1CN(CC[C@@]1(C)O)C(=O)c1ccccc1n1cccn1)C
• InChI: InChI=1S/C20H27N3O2/c1-15(2)13-16-14-22(12-9-20(16,3)25)19(24)17-7-4-5-8-18(17)23-11-6-10-21-23/h4-8,10-11,15-16,25H,9,12-14H2,1-3H3/t16-,20+/m0/s1
• InChIKey: NJXGTHVBAXFTIM-OXJNMPFZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-methyl-3-(2-methylpropyl)-1-[2-(1H-pyrazol-1-yl)benzoyl]piperidin-4-ol
• IUPAC传统名: (3S,4R)-4-methyl-3-(2-methylpropyl)-1-[2-(pyrazol-1-yl)benzoyl]piperidin-4-ol
• 别名: (3S*,4R*)-3-isobutyl-4-methyl-1-[2-(1H-pyrazol-1-yl)benzoyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.707141
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6111166
• LogD (pH = 7.4): 2.6111722
• Log P: 2.611173
• 摩尔折射率: 99.821 cm^3
• 极化性: 38.548634 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.04
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4