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

• ChemBase编号: 427518
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: n1(c(ncc1)CC)CCNC(=O)CCC1N(C)CCCC1
• Canonical SMILES: CCc1nccn1CCNC(=O)CCC1CCCCN1C
• InChI: InChI=1S/C16H28N4O/c1-3-15-17-9-12-20(15)13-10-18-16(21)8-7-14-6-4-5-11-19(14)2/h9,12,14H,3-8,10-11,13H2,1-2H3,(H,18,21)
• InChIKey: QZJXSBNOSDWUAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.9831085
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.1294613
• LogD (pH = 7.4): -1.0542442
• Log P: 1.2512208
• 摩尔折射率: 85.0663 cm^3
• 极化性: 33.009018 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.02
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7