2-(1-methyl-1H-imidazol-2-yl)-N-[2-(1-methylpiperidin-3-yl)ethyl]benzamide

• ChemBase编号: 788785
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(c2c(C(=O)NCCC3CN(CCC3)C)cccc2)n(ccn1)C
• Canonical SMILES: CN1CCCC(C1)CCNC(=O)c1ccccc1c1nccn1C
• InChI: InChI=1S/C19H26N4O/c1-22-12-5-6-15(14-22)9-10-21-19(24)17-8-4-3-7-16(17)18-20-11-13-23(18)2/h3-4,7-8,11,13,15H,5-6,9-10,12,14H2,1-2H3,(H,21,24)
• InChIKey: NXFZOCZMXANLDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-imidazol-2-yl)-N-[2-(1-methylpiperidin-3-yl)ethyl]benzamide
• IUPAC传统名: 2-(1-methylimidazol-2-yl)-N-[2-(1-methylpiperidin-3-yl)ethyl]benzamide
• 别名: 2-(1-methyl-1H-imidazol-2-yl)-N-[2-(1-methylpiperidin-3-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.064291
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7418648
• LogD (pH = 7.4): 0.094203
• Log P: 2.109514
• 摩尔折射率: 107.8563 cm^3
• 极化性: 37.54259 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.28
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5