2-ethyl-N-({1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}methyl)benzamide

• ChemBase编号: 710527
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(c(nc[nH]1)C)CN1CC(CNC(=O)c2c(CC)cccc2)CCC1
• Canonical SMILES: CCc1ccccc1C(=O)NCC1CCCN(C1)Cc1[nH]cnc1C
• InChI: InChI=1S/C20H28N4O/c1-3-17-8-4-5-9-18(17)20(25)21-11-16-7-6-10-24(12-16)13-19-15(2)22-14-23-19/h4-5,8-9,14,16H,3,6-7,10-13H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: ILCZJJDJLGFXPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-({1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}methyl)benzamide
• IUPAC传统名: 2-ethyl-N-({1-[(5-methyl-3H-imidazol-4-yl)methyl]piperidin-3-yl}methyl)benzamide
• 别名: 2-ethyl-N-({1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.030864
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.4302226
• LogD (pH = 7.4): 1.4251947
• Log P: 2.1918902
• 摩尔折射率: 101.882 cm^3
• 极化性: 38.627804 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 2.19
• LOG S: -3.55
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6