4-[4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-N-methylpyridin-2-amine

• ChemBase编号: 420964
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(n(ccn1)CC)C1CCN(C(=O)c2cc(ncc2)NC)CC1
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCC(CC1)c1nccn1CC
• InChI: InChI=1S/C17H23N5O/c1-3-21-11-8-20-16(21)13-5-9-22(10-6-13)17(23)14-4-7-19-15(12-14)18-2/h4,7-8,11-13H,3,5-6,9-10H2,1-2H3,(H,18,19)
• InChIKey: AWIITCDXDZCQND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-N-methylpyridin-2-amine
• IUPAC传统名: 4-[4-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]-N-methylpyridin-2-amine
• 别名: 4-{[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-N-methylpyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20382458
• LogD (pH = 7.4): 0.94352645
• Log P: 0.97558236
• 摩尔折射率: 92.1172 cm^3
• 极化性: 33.738514 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.54
• LOG S: -1.95
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4