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

• ChemBase编号: 744139
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: c1(n(ccn1)CCC)CNC(=O)CCC1N(C)CCCC1
• Canonical SMILES: CCCn1ccnc1CNC(=O)CCC1CCCCN1C
• InChI: InChI=1S/C16H28N4O/c1-3-10-20-12-9-17-15(20)13-18-16(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: SKWALLPCMYZZIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.014619
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6212811
• LogD (pH = 7.4): -0.82447636
• Log P: 1.3028693
• 摩尔折射率: 85.1219 cm^3
• 极化性: 33.00452 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: 1.16
• LOG S: -2.32
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7