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

• ChemBase编号: 788527
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCCc2nc[nH]c2)cc1)C1CC1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1)NCCc1nc[nH]c1
• InChI: InChI=1S/C21H26N4O3/c26-20(23-10-7-17-13-22-14-24-17)15-3-5-18(6-4-15)28-19-8-11-25(12-9-19)21(27)16-1-2-16/h3-6,13-14,16,19H,1-2,7-12H2,(H,22,24)(H,23,26)
• InChIKey: RFJNDCOLGHMHGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.097165
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.05877638
• LogD (pH = 7.4): 0.79584885
• Log P: 0.8478753
• 摩尔折射率: 105.3624 cm^3
• 极化性: 40.27166 Å^3
• 极化表面积: 87.32 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: 0.81
• LOG S: -2.68
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 7