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

• ChemBase编号: 666660
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)N(Cc2nc(c[nH]2)C)C)cc1)C1CC1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C22H28N4O3/c1-15-13-23-20(24-15)14-25(2)21(27)16-5-7-18(8-6-16)29-19-9-11-26(12-10-19)22(28)17-3-4-17/h5-8,13,17,19H,3-4,9-12,14H2,1-2H3,(H,23,24)
• InChIKey: SKDQOTVETSTZOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.999289
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.32929665
• LogD (pH = 7.4): 0.9383987
• Log P: 0.9576034
• 摩尔折射率: 110.0004 cm^3
• 极化性: 42.033028 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.12
• LOG S: -4.69
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6