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

• ChemBase编号: 510697
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1(c(ncc1)C1CCN(C(=O)OCC(C)(C)C)CC1)Cc1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1cccnc1)OCC(C)(C)C
• InChI: InChI=1S/C20H28N4O2/c1-20(2,3)15-26-19(25)23-10-6-17(7-11-23)18-22-9-12-24(18)14-16-5-4-8-21-13-16/h4-5,8-9,12-13,17H,6-7,10-11,14-15H2,1-3H3
• InChIKey: APDZLTMMBDGMAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethylpropyl 4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate
• IUPAC传统名: 2,2-dimethylpropyl 4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidine-1-carboxylate
• 别名: 2,2-dimethylpropyl 4-[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): 1.834669
• LogD (pH = 7.4): 2.6325996
• Log P: 2.6634326
• 摩尔折射率: 100.5693 cm^3
• 极化性: 39.027985 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: 2.01
• LOG S: -2.22
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6