N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(6-methylpyrimidin-4-yl)piperidine-4-carboxamide

• ChemBase编号: 314659
• 分子式: C22H26N6O
• 平均质量: 390.48144
• 单一同位素质量: 390.21680948
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2CCN(c3cc(ncn3)C)CC2)cc1
• Canonical SMILES: Cc1ncnc(c1)N1CCC(CC1)C(=O)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C22H26N6O/c1-15-13-21(24-14-23-15)27-10-8-18(9-11-27)22(29)25-19-4-6-20(7-5-19)28-17(3)12-16(2)26-28/h4-7,12-14,18H,8-11H2,1-3H3,(H,25,29)
• InChIKey: RVLGIRBHVOLFOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(6-methylpyrimidin-4-yl)piperidine-4-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(6-methylpyrimidin-4-yl)piperidine-4-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(6-methylpyrimidin-4-yl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.222574
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2244081
• LogD (pH = 7.4): 2.7921102
• Log P: 2.8077695
• 摩尔折射率: 116.818 cm^3
• 极化性: 43.147804 Å^3
• 极化表面积: 75.94 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: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.31
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4