4-{4-[2-(1-ethyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]piperidine-1-carbonyl}morpholine

• ChemBase编号: 474542
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c1(c2n(ccn2)CC)n(C2CCN(C(=O)N3CCOCC3)CC2)ccn1
• Canonical SMILES: CCn1ccnc1c1nccn1C1CCN(CC1)C(=O)N1CCOCC1
• InChI: InChI=1S/C18H26N6O2/c1-2-21-9-5-19-16(21)17-20-6-10-24(17)15-3-7-22(8-4-15)18(25)23-11-13-26-14-12-23/h5-6,9-10,15H,2-4,7-8,11-14H2,1H3
• InChIKey: VATYFKPHGYOSHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[2-(1-ethyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]piperidine-1-carbonyl}morpholine
• IUPAC传统名: 4-{4-[2-(1-ethylimidazol-2-yl)imidazol-1-yl]piperidine-1-carbonyl}morpholine
• 别名: 1-ethyl-1'-[1-(morpholin-4-ylcarbonyl)piperidin-4-yl]-1H,1'H-2,2'-biimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.026992502
• LogD (pH = 7.4): 0.09003036
• Log P: 0.09178761
• 摩尔折射率: 118.8435 cm^3
• 极化性: 37.187378 Å^3
• 极化表面积: 68.42 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: 4
• 质子供体: 0
• Log P: 1.14
• LOG S: -2.79
• 极化表面积: 68.42 Å^2
• 可自由旋转的化学键: 3