1-[1-(1,3-dimethyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]-2-phenylethan-1-one

• ChemBase编号: 420637
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(C(=O)N2CC(C(=O)Cc3ccccc3)CCC2)c(nn(c1)C)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1cn(nc1C)C)Cc1ccccc1
• InChI: InChI=1S/C19H23N3O2/c1-14-17(13-21(2)20-14)19(24)22-10-6-9-16(12-22)18(23)11-15-7-4-3-5-8-15/h3-5,7-8,13,16H,6,9-12H2,1-2H3
• InChIKey: PDXONXKRKZXHJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1,3-dimethyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]-2-phenylethan-1-one
• IUPAC传统名: 1-[1-(1,3-dimethylpyrazole-4-carbonyl)piperidin-3-yl]-2-phenylethanone
• 别名: 1-{1-[(1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinyl}-2-phenylethanone

理论计算性质

JChem

• Acid pKa: 15.395801
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2233074
• LogD (pH = 7.4): 2.2234502
• Log P: 2.2234519
• 摩尔折射率: 104.9256 cm^3
• 极化性: 35.32631 Å^3
• 极化表面积: 55.2 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: 0
• Log P: 1.08
• LOG S: -2.5
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4