2-methyl-2-phenyl-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 849386
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: C(=O)(N1CC(c2[nH]ncc2)CCC1)C(c1ccccc1)(C)C
• Canonical SMILES: O=C(C(c1ccccc1)(C)C)N1CCCC(C1)c1ccn[nH]1
• InChI: InChI=1S/C18H23N3O/c1-18(2,15-8-4-3-5-9-15)17(22)21-12-6-7-14(13-21)16-10-11-19-20-16/h3-5,8-11,14H,6-7,12-13H2,1-2H3,(H,19,20)
• InChIKey: JIULCSOVOIISHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-phenyl-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 2-methyl-2-phenyl-1-[3-(2H-pyrazol-3-yl)piperidin-1-yl]propan-1-one
• 别名: 1-(2-methyl-2-phenylpropanoyl)-3-(1H-pyrazol-5-yl)piperidine

理论计算性质

JChem

• Acid pKa: 13.5488825
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8092217
• LogD (pH = 7.4): 2.809379
• Log P: 2.8093815
• 摩尔折射率: 88.3854 cm^3
• 极化性: 33.782497 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 2.79
• LOG S: -3.75
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3