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

• ChemBase编号: 778038
• 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)NCc2nc(c[nH]2)C)cc1)C1CC1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1)NCc1[nH]cc(n1)C
• InChI: InChI=1S/C21H26N4O3/c1-14-12-22-19(24-14)13-23-20(26)15-4-6-17(7-5-15)28-18-8-10-25(11-9-18)21(27)16-2-3-16/h4-7,12,16,18H,2-3,8-11,13H2,1H3,(H,22,24)(H,23,26)
• InChIKey: AUCHYCXILRWLQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.961381
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.10168911
• LogD (pH = 7.4): 0.71447545
• Log P: 0.7339273
• 摩尔折射率: 105.1037 cm^3
• 极化性: 40.196514 Å^3
• 极化表面积: 87.32 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: 2
• Log P: 0.14
• LOG S: -4.69
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 6