N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-4-[2-oxo-2-(piperidin-1-yl)ethoxy]benzamide

• ChemBase编号: 507421
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1c([nH]cc1C)CN(C(=O)c1ccc(OCC(=O)N2CCCCC2)cc1)C
• Canonical SMILES: Cc1c[nH]c(n1)CN(C(=O)c1ccc(cc1)OCC(=O)N1CCCCC1)C
• InChI: InChI=1S/C20H26N4O3/c1-15-12-21-18(22-15)13-23(2)20(26)16-6-8-17(9-7-16)27-14-19(25)24-10-4-3-5-11-24/h6-9,12H,3-5,10-11,13-14H2,1-2H3,(H,21,22)
• InChIKey: AWFFVTBPEZLLLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-4-[2-oxo-2-(piperidin-1-yl)ethoxy]benzamide
• IUPAC传统名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-4-[2-oxo-2-(piperidin-1-yl)ethoxy]benzamide
• 别名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-4-(2-oxo-2-piperidin-1-ylethoxy)benzamide

理论计算性质

JChem

• Acid pKa: 13.998167
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.26455915
• LogD (pH = 7.4): 0.873661
• Log P: 0.89286566
• 摩尔折射率: 102.7211 cm^3
• 极化性: 39.08073 Å^3
• 极化表面积: 78.53 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: 1.22
• LOG S: -2.94
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6