1-(1,5-dimethyl-1H-pyrazole-3-carbonyl)-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide

• ChemBase编号: 761389
• 分子式: C23H25N5O3
• 平均质量: 419.4763
• 单一同位素质量: 419.19573969
• SMILES: c1(nn(c(c1)C)C)C(=O)N1CCC(C(=O)Nc2cnc(Oc3ccccc3)cc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)c1nn(c(c1)C)C)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C23H25N5O3/c1-16-14-20(26-27(16)2)23(30)28-12-10-17(11-13-28)22(29)25-18-8-9-21(24-15-18)31-19-6-4-3-5-7-19/h3-9,14-15,17H,10-13H2,1-2H3,(H,25,29)
• InChIKey: DLYPLGNTLNLWTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,5-dimethyl-1H-pyrazole-3-carbonyl)-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-(1,5-dimethylpyrazole-3-carbonyl)-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide
• 别名: 1-[(1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-N-(6-phenoxy-3-pyridinyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.890324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6689754
• LogD (pH = 7.4): 2.6689932
• Log P: 2.6689947
• 摩尔折射率: 129.6675 cm^3
• 极化性: 44.064983 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.97
• LOG S: -6.08
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5