4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-[2-(1-methyl-1H-imidazol-2-yl)ethyl]benzamide

• ChemBase编号: 532277
• 分子式: C21H28N4O4
• 平均质量: 400.47142
• 单一同位素质量: 400.2110554
• SMILES: c1(n(ccn1)C)CCNC(=O)c1ccc(OC2CCN(C(=O)COC)CC2)cc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCCc1nccn1C
• InChI: InChI=1S/C21H28N4O4/c1-24-14-11-22-19(24)7-10-23-21(27)16-3-5-17(6-4-16)29-18-8-12-25(13-9-18)20(26)15-28-2/h3-6,11,14,18H,7-10,12-13,15H2,1-2H3,(H,23,27)
• InChIKey: XXBKKXOIKBFSLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-[2-(1-methyl-1H-imidazol-2-yl)ethyl]benzamide
• IUPAC传统名: 4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-[2-(1-methylimidazol-2-yl)ethyl]benzamide
• 别名: 4-{[1-(methoxyacetyl)piperidin-4-yl]oxy}-N-[2-(1-methyl-1H-imidazol-2-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.058293
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6109631
• LogD (pH = 7.4): 0.07300207
• Log P: 0.10932818
• 摩尔折射率: 109.1625 cm^3
• 极化性: 41.62971 Å^3
• 极化表面积: 85.69 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: 5
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.64
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 8