N,N-diethyl-2-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]acetamide

• ChemBase编号: 591423
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: c1(C2CN(CC(=O)N(CC)CC)CCC2)n(ccn1)C
• Canonical SMILES: CCN(C(=O)CN1CCCC(C1)c1nccn1C)CC
• InChI: InChI=1S/C15H26N4O/c1-4-19(5-2)14(20)12-18-9-6-7-13(11-18)15-16-8-10-17(15)3/h8,10,13H,4-7,9,11-12H2,1-3H3
• InChIKey: AJTFYJNTEYBBMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-2-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]acetamide
• IUPAC传统名: N,N-diethyl-2-[3-(1-methylimidazol-2-yl)piperidin-1-yl]acetamide
• 别名: N,N-diethyl-2-[3-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.084703
• LogD (pH = 7.4): 0.13988958
• Log P: 0.6760586
• 摩尔折射率: 81.1199 cm^3
• 极化性: 31.087395 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 0.92
• LOG S: -2.02
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5