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

• ChemBase编号: 855342
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: n1(c(ncc1)C1CCN(C(=O)OCC(C)(C)C)CC1)Cc1ncsc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1cscn1)OCC(C)(C)C
• InChI: InChI=1S/C18H26N4O2S/c1-18(2,3)12-24-17(23)21-7-4-14(5-8-21)16-19-6-9-22(16)10-15-11-25-13-20-15/h6,9,11,13-14H,4-5,7-8,10,12H2,1-3H3
• InChIKey: NDQYKGAEEURECD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethylpropyl 4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate
• IUPAC传统名: 2,2-dimethylpropyl 4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine-1-carboxylate
• 别名: 2,2-dimethylpropyl 4-[1-(1,3-thiazol-4-ylmethyl)-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): 1.9663107
• LogD (pH = 7.4): 2.5939767
• Log P: 2.6213696
• 摩尔折射率: 97.4124 cm^3
• 极化性: 37.72741 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: 1.73
• LOG S: -3.32
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6