3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(5-methyl-1H-imidazol-4-yl)methyl]benzamide

• ChemBase编号: 529265
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: C(=O)(N1CCC(Oc2cc(C(=O)NCc3nc[nH]c3C)ccc2)CC1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccc(c1)C(=O)NCc1nc[nH]c1C)C1CC1
• InChI: InChI=1S/C21H26N4O3/c1-14-19(24-13-23-14)12-22-20(26)16-3-2-4-18(11-16)28-17-7-9-25(10-8-17)21(27)15-5-6-15/h2-4,11,13,15,17H,5-10,12H2,1H3,(H,22,26)(H,23,24)
• InChIKey: UACCKWWVYXAUCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(5-methyl-1H-imidazol-4-yl)methyl]benzamide
• IUPAC传统名: 3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(5-methyl-1H-imidazol-4-yl)methyl]benzamide
• 别名: 3-{[1-(cyclopropylcarbonyl)piperidin-4-yl]oxy}-N-[(5-methyl-1H-imidazol-4-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.286795
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.07555271
• LogD (pH = 7.4): 0.7199028
• Log P: 0.8104239
• 摩尔折射率: 105.8127 cm^3
• 极化性: 40.194954 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: 0.81
• LOG S: -2.68
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 6