3-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[(5-methyl-1H-imidazol-4-yl)methyl]benzamide

• ChemBase编号: 639120
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c1(nc[nH]c1C)CNC(=O)c1cc(OC2CCN(CC(C)(C)C)CC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)CC(C)(C)C)NCc1nc[nH]c1C
• InChI: InChI=1S/C22H32N4O2/c1-16-20(25-15-24-16)13-23-21(27)17-6-5-7-19(12-17)28-18-8-10-26(11-9-18)14-22(2,3)4/h5-7,12,15,18H,8-11,13-14H2,1-4H3,(H,23,27)(H,24,25)
• InChIKey: VNSFJZVMNCJXBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[(5-methyl-1H-imidazol-4-yl)methyl]benzamide
• IUPAC传统名: 3-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[(5-methyl-1H-imidazol-4-yl)methyl]benzamide
• 别名: 3-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[(5-methyl-1H-imidazol-4-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.286831
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7621745
• LogD (pH = 7.4): 0.5019328
• Log P: 2.4260373
• 摩尔折射率: 112.2846 cm^3
• 极化性: 43.059914 Å^3
• 极化表面积: 70.25 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: 4
• 质子供体: 2
• Log P: 2.8
• LOG S: -4.39
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7