N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-1-[(2-methylpyrimidin-5-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 376316
• 分子式: C22H26N6O
• 平均质量: 390.48144
• 单一同位素质量: 390.21680948
• SMILES: n1(c(ncc1)C)c1ccc(NC(=O)C2CN(Cc3cnc(nc3)C)CCC2)cc1
• Canonical SMILES: Cc1ncc(cn1)CN1CCCC(C1)C(=O)Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C22H26N6O/c1-16-24-12-18(13-25-16)14-27-10-3-4-19(15-27)22(29)26-20-5-7-21(8-6-20)28-11-9-23-17(28)2/h5-9,11-13,19H,3-4,10,14-15H2,1-2H3,(H,26,29)
• InChIKey: BFAXEXRADMZPMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-1-[(2-methylpyrimidin-5-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: N-[4-(2-methylimidazol-1-yl)phenyl]-1-[(2-methylpyrimidin-5-yl)methyl]piperidine-3-carboxamide
• 别名: N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-1-[(2-methyl-5-pyrimidinyl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.355863
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3615971
• LogD (pH = 7.4): 1.2964329
• Log P: 2.120041
• 摩尔折射率: 124.7837 cm^3
• 极化性: 43.62967 Å^3
• 极化表面积: 75.94 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: 2.13
• LOG S: -4.62
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5