4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(propan-2-yl)benzamide

• ChemBase编号: 349954
• 分子式: C24H32N4O3
• 平均质量: 424.53588
• 单一同位素质量: 424.2474409
• SMILES: c1(CN(C(=O)c2ccc(OC3CCN(C(=O)C4CC4)CC3)cc2)C(C)C)n(ccn1)C
• Canonical SMILES: CC(N(C(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1)Cc1nccn1C)C
• InChI: InChI=1S/C24H32N4O3/c1-17(2)28(16-22-25-12-15-26(22)3)24(30)19-6-8-20(9-7-19)31-21-10-13-27(14-11-21)23(29)18-4-5-18/h6-9,12,15,17-18,21H,4-5,10-11,13-14,16H2,1-3H3
• InChIKey: XMCGGPAKFAQNFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2748525
• LogD (pH = 7.4): 1.8056419
• Log P: 1.8232923
• 摩尔折射率: 119.473 cm^3
• 极化性: 45.70376 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.71
• LOG S: -3.36
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6