N-[(1-ethyl-1H-imidazol-5-yl)methyl]-3-(1-methylpiperidin-2-yl)propanamide

• ChemBase编号: 748084
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: c1(n(cnc1)CC)CNC(=O)CCC1N(C)CCCC1
• Canonical SMILES: CCn1cncc1CNC(=O)CCC1CCCCN1C
• InChI: InChI=1S/C15H26N4O/c1-3-19-12-16-10-14(19)11-17-15(20)8-7-13-6-4-5-9-18(13)2/h10,12-13H,3-9,11H2,1-2H3,(H,17,20)
• InChIKey: ZUKJHAAQTLBBLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-5-yl)methyl]-3-(1-methylpiperidin-2-yl)propanamide
• IUPAC传统名: N-[(3-ethylimidazol-4-yl)methyl]-3-(1-methylpiperidin-2-yl)propanamide
• 别名: N-[(1-ethyl-1H-imidazol-5-yl)methyl]-3-(1-methyl-2-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.728066
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.2366462
• LogD (pH = 7.4): -1.5161756
• Log P: 0.6271816
• 摩尔折射率: 81.1484 cm^3
• 极化性: 31.16248 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 0.2
• LOG S: -2.71
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6