butyl 4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carboxylate

• ChemBase编号: 603151
• 分子式: C17H30N4O2
• 平均质量: 322.4457
• 单一同位素质量: 322.23687622
• SMILES: c1(n(ccn1)CCN(C)C)C1CCN(C(=O)OCCCC)CC1
• Canonical SMILES: CCCCOC(=O)N1CCC(CC1)c1nccn1CCN(C)C
• InChI: InChI=1S/C17H30N4O2/c1-4-5-14-23-17(22)21-9-6-15(7-10-21)16-18-8-11-20(16)13-12-19(2)3/h8,11,15H,4-7,9-10,12-14H2,1-3H3
• InChIKey: RBYKTQWENAXDDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: butyl 4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carboxylate
• IUPAC传统名: butyl 4-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidine-1-carboxylate
• 别名: butyl 4-{1-[2-(dimethylamino)ethyl]-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): -1.6192641
• LogD (pH = 7.4): 0.3456698
• Log P: 1.8768715
• 摩尔折射率: 91.864 cm^3
• 极化性: 35.544216 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.72
• LOG S: -2.01
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 8