2-methoxyethyl 4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate

• ChemBase编号: 641918
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: n1(c(ncc1)C1CCN(C(=O)OCCOC)CC1)Cc1cnccc1
• Canonical SMILES: COCCOC(=O)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C18H24N4O3/c1-24-11-12-25-18(23)21-8-4-16(5-9-21)17-20-7-10-22(17)14-15-3-2-6-19-13-15/h2-3,6-7,10,13,16H,4-5,8-9,11-12,14H2,1H3
• InChIKey: CHTPXUGNCQKLNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxyethyl 4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate
• IUPAC传统名: 2-methoxyethyl 4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidine-1-carboxylate
• 别名: 2-methoxyethyl 4-[1-(3-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.1653895
• LogD (pH = 7.4): 0.9633201
• Log P: 0.9941531
• 摩尔折射率: 93.4705 cm^3
• 极化性: 36.060455 Å^3
• 极化表面积: 69.48 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: 5
• 质子供体: 0
• Log P: 0.27
• LOG S: -1.95
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 7