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

• ChemBase编号: 537895
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(n(Cc2cnccc2)ccn1)C1CN(C(=O)OCCOC)CCC1
• Canonical SMILES: COCCOC(=O)N1CCCC(C1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C18H24N4O3/c1-24-10-11-25-18(23)22-8-3-5-16(14-22)17-20-7-9-21(17)13-15-4-2-6-19-12-15/h2,4,6-7,9,12,16H,3,5,8,10-11,13-14H2,1H3
• InChIKey: FSHUCVHXSAXCKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxyethyl 3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate
• IUPAC传统名: 2-methoxyethyl 3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidine-1-carboxylate
• 别名: 2-methoxyethyl 3-[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): 0.3352548
• LogD (pH = 7.4): 1.120832
• Log P: 1.1500605
• 摩尔折射率: 93.3165 cm^3
• 极化性: 36.060368 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: 0.31
• LOG S: -1.99
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 7