4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(5-methyl-1H-imidazol-4-yl)methyl]benzamide

• ChemBase编号: 734755
• 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[nH]c2C)cc1)C1CC1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1)NCc1nc[nH]c1C
• InChI: InChI=1S/C21H26N4O3/c1-14-19(24-13-23-14)12-22-20(26)15-4-6-17(7-5-15)28-18-8-10-25(11-9-18)21(27)16-2-3-16/h4-7,13,16,18H,2-3,8-12H2,1H3,(H,22,26)(H,23,24)
• InChIKey: QAMJHNMYZPXKKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(5-methyl-1H-imidazol-4-yl)methyl]benzamide
• IUPAC传统名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(5-methyl-1H-imidazol-4-yl)methyl]benzamide
• 别名: 4-{[1-(cyclopropylcarbonyl)piperidin-4-yl]oxy}-N-[(5-methyl-1H-imidazol-4-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.307692
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.07555274
• LogD (pH = 7.4): 0.7199028
• Log P: 0.8104239
• 摩尔折射率: 105.8127 cm^3
• 极化性: 40.194355 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: 1.34
• LOG S: -3.13
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 6