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

• ChemBase编号: 334100
• 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)NCc2n(ccn2)C)cc1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1nccn1C)C1CC1
• InChI: InChI=1S/C21H26N4O3/c1-24-13-10-22-19(24)14-23-20(26)15-4-6-17(7-5-15)28-18-8-11-25(12-9-18)21(27)16-2-3-16/h4-7,10,13,16,18H,2-3,8-9,11-12,14H2,1H3,(H,23,26)
• InChIKey: NWCDZXBXKXRPLV-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]benzamide
• IUPAC传统名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(1-methylimidazol-2-yl)methyl]benzamide
• 别名: 4-{[1-(cyclopropylcarbonyl)piperidin-4-yl]oxy}-N-[(1-methyl-1H-imidazol-2-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.969776
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2743778
• LogD (pH = 7.4): 0.8083346
• Log P: 0.8262332
• 摩尔折射率: 105.4089 cm^3
• 极化性: 40.191723 Å^3
• 极化表面积: 76.46 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: 0.97
• LOG S: -2.82
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6