3-(1-butyl-1H-imidazol-2-yl)-1-(1-methyl-1H-imidazole-2-carbonyl)piperidine

• ChemBase编号: 552330
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CCCC)CCC2)n(ccn1)C
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C17H25N5O/c1-3-4-9-21-12-8-18-15(21)14-6-5-10-22(13-14)17(23)16-19-7-11-20(16)2/h7-8,11-12,14H,3-6,9-10,13H2,1-2H3
• InChIKey: ORNGSQCYTPKPLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-butyl-1H-imidazol-2-yl)-1-(1-methyl-1H-imidazole-2-carbonyl)piperidine
• IUPAC传统名: 3-(1-butylimidazol-2-yl)-1-(1-methylimidazole-2-carbonyl)piperidine
• 别名: 3-(1-butyl-1H-imidazol-2-yl)-1-[(1-methyl-1H-imidazol-2-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0623934
• LogD (pH = 7.4): 1.7028304
• Log P: 1.7317686
• 摩尔折射率: 90.0665 cm^3
• 极化性: 33.92768 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.99
• LOG S: -2.35
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5