2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-(1-methyl-1H-pyrrole-2-carbonyl)piperidine

• ChemBase编号: 502938
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: C(=O)(c1n(ccc1)C)N1C(CCn2c(ncc2)C)CCCC1
• Canonical SMILES: Cn1cccc1C(=O)N1CCCCC1CCn1ccnc1C
• InChI: InChI=1S/C17H24N4O/c1-14-18-9-13-20(14)12-8-15-6-3-4-11-21(15)17(22)16-7-5-10-19(16)2/h5,7,9-10,13,15H,3-4,6,8,11-12H2,1-2H3
• InChIKey: VUUPAEPRGDAQEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-(1-methyl-1H-pyrrole-2-carbonyl)piperidine
• IUPAC传统名: 2-[2-(2-methylimidazol-1-yl)ethyl]-1-(1-methylpyrrole-2-carbonyl)piperidine
• 别名: 2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-[(1-methyl-1H-pyrrol-2-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.48201412
• LogD (pH = 7.4): 1.2499398
• Log P: 1.4948841
• 摩尔折射率: 87.5216 cm^3
• 极化性: 32.968098 Å^3
• 极化表面积: 43.06 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: 2
• 质子供体: 0
• Log P: -0.03
• LOG S: -2.67
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 4