1-(1-ethylpiperidine-4-carbonyl)-4-(1-methyl-1H-imidazol-2-yl)piperidine

• ChemBase编号: 713934
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: c1(n(ccn1)C)C1CCN(C(=O)C2CCN(CC2)CC)CC1
• Canonical SMILES: CCN1CCC(CC1)C(=O)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C17H28N4O/c1-3-20-9-4-15(5-10-20)17(22)21-11-6-14(7-12-21)16-18-8-13-19(16)2/h8,13-15H,3-7,9-12H2,1-2H3
• InChIKey: WPJOAIIVYAVRIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethylpiperidine-4-carbonyl)-4-(1-methyl-1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-(1-ethylpiperidine-4-carbonyl)-4-(1-methylimidazol-2-yl)piperidine
• 别名: 1-ethyl-4-{[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.1644804
• LogD (pH = 7.4): -0.93376064
• Log P: 0.75847054
• 摩尔折射率: 88.8226 cm^3
• 极化性: 34.118954 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.0
• LOG S: -2.27
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3