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

• ChemBase编号: 852228
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(n(Cc2cnccc2)ccn1)C1CN(C(=O)OCC(C)(C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1cccnc1)OCC(C)(C)C
• InChI: InChI=1S/C20H28N4O2/c1-20(2,3)15-26-19(25)24-10-5-7-17(14-24)18-22-9-11-23(18)13-16-6-4-8-21-12-16/h4,6,8-9,11-12,17H,5,7,10,13-15H2,1-3H3
• InChIKey: YFBJAXKCDQFLCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethylpropyl 3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate
• IUPAC传统名: 2,2-dimethylpropyl 3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidine-1-carboxylate
• 别名: 2,2-dimethylpropyl 3-[1-(3-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): 2.0045342
• LogD (pH = 7.4): 2.7901115
• Log P: 2.81934
• 摩尔折射率: 100.4153 cm^3
• 极化性: 39.027893 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.06
• LOG S: -2.26
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6