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

• ChemBase编号: 396317
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(CC(C(=O)NCc2c(n3cncc3)cccc2)CCC1)C1CCOCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCOCC1)NCc1ccccc1n1cncc1
• InChI: InChI=1S/C21H28N4O2/c26-21(18-5-3-10-24(15-18)19-7-12-27-13-8-19)23-14-17-4-1-2-6-20(17)25-11-9-22-16-25/h1-2,4,6,9,11,16,18-19H,3,5,7-8,10,12-15H2,(H,23,26)
• InChIKey: MCDYWTCRBLAPBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.609098
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.648213
• LogD (pH = 7.4): -1.2930322
• Log P: 1.2847447
• 摩尔折射率: 115.9714 cm^3
• 极化性: 41.480186 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.45
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5