N-(1-{1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-phenoxypropanamide

• ChemBase编号: 317692
• 分子式: C22H28N6O2
• 平均质量: 408.49672
• 单一同位素质量: 408.22737417
• SMILES: c1(n(ncc1)C1CCN(Cc2c(nc[nH]2)C)CC1)NC(=O)CCOc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1[nH]cnc1C)CCOc1ccccc1
• InChI: InChI=1S/C22H28N6O2/c1-17-20(24-16-23-17)15-27-12-8-18(9-13-27)28-21(7-11-25-28)26-22(29)10-14-30-19-5-3-2-4-6-19/h2-7,11,16,18H,8-10,12-15H2,1H3,(H,23,24)(H,26,29)
• InChIKey: KWDZKCNHKJQBIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-phenoxypropanamide
• IUPAC传统名: N-(2-{1-[(5-methyl-3H-imidazol-4-yl)methyl]piperidin-4-yl}pyrazol-3-yl)-3-phenoxypropanamide
• 别名: N-(1-{1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)-3-phenoxypropanamide

理论计算性质

JChem

• Acid pKa: 13.369246
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2471622
• LogD (pH = 7.4): 0.5885085
• Log P: 1.1662041
• 摩尔折射率: 127.2267 cm^3
• 极化性: 44.075058 Å^3
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.5
• LOG S: -4.73
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 8