N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(propan-2-yl)-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 423303
• 分子式: C26H33N5O2
• 平均质量: 447.57252
• 单一同位素质量: 447.26342532
• SMILES: c1(CN(C(=O)c2ccc(OC3CCN(Cc4ncccc4)CC3)cc2)C(C)C)n(ccn1)C
• Canonical SMILES: CC(N(C(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1)Cc1nccn1C)C
• InChI: InChI=1S/C26H33N5O2/c1-20(2)31(19-25-28-14-17-29(25)3)26(32)21-7-9-23(10-8-21)33-24-11-15-30(16-12-24)18-22-6-4-5-13-27-22/h4-10,13-14,17,20,24H,11-12,15-16,18-19H2,1-3H3
• InChIKey: IYORKJHGOYKISB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(propan-2-yl)-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-isopropyl-N-[(1-methylimidazol-2-yl)methyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• 别名: N-isopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-4-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.19510138
• LogD (pH = 7.4): 2.1903644
• Log P: 2.4048743
• 摩尔折射率: 129.7361 cm^3
• 极化性: 49.90906 Å^3
• 极化表面积: 63.49 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: 0
• Log P: 2.05
• LOG S: -3.2
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7