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

• ChemBase编号: 324711
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(C(=O)OC)CCC1
• Canonical SMILES: COC(=O)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C16H20N4O2/c1-22-16(21)20-9-2-3-14(12-20)15-18-8-10-19(15)11-13-4-6-17-7-5-13/h4-8,10,14H,2-3,9,11-12H2,1H3
• InChIKey: RIFXAPUIKWSZIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.28139305
• LogD (pH = 7.4): 1.1653569
• Log P: 1.197036
• 摩尔折射率: 82.273 cm^3
• 极化性: 31.671877 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 0.3
• LOG S: -1.66
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4