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

• ChemBase编号: 703219
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1(c(ncc1)C)c1ccc(NC(=O)C2CN(C3CCOCC3)CCC2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCOCC1)Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C21H28N4O2/c1-16-22-10-12-25(16)20-6-4-18(5-7-20)23-21(26)17-3-2-11-24(15-17)19-8-13-27-14-9-19/h4-7,10,12,17,19H,2-3,8-9,11,13-15H2,1H3,(H,23,26)
• InChIKey: PTRIWTRTHHMIEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.355866
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.698622
• LogD (pH = 7.4): -0.89048475
• Log P: 1.7009048
• 摩尔折射率: 117.3579 cm^3
• 极化性: 41.391376 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 1.76
• LOG S: -4.05
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4