3-(1-methyl-1H-imidazole-2-carbonyl)-1-(1-methyl-1H-pyrrole-2-carbonyl)piperidine

• ChemBase编号: 857086
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: c1(C(=O)C2CN(C(=O)c3n(ccc3)C)CCC2)n(ccn1)C
• Canonical SMILES: Cn1ccnc1C(=O)C1CCCN(C1)C(=O)c1cccn1C
• InChI: InChI=1S/C16H20N4O2/c1-18-8-4-6-13(18)16(22)20-9-3-5-12(11-20)14(21)15-17-7-10-19(15)2/h4,6-8,10,12H,3,5,9,11H2,1-2H3
• InChIKey: YBVLZQVOBMVSSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-imidazole-2-carbonyl)-1-(1-methyl-1H-pyrrole-2-carbonyl)piperidine
• IUPAC传统名: 3-(1-methylimidazole-2-carbonyl)-1-(1-methylpyrrole-2-carbonyl)piperidine
• 别名: (1-methyl-1H-imidazol-2-yl){1-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 15.6892
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.94461656
• LogD (pH = 7.4): 0.9605993
• Log P: 0.9608076
• 摩尔折射率: 83.8365 cm^3
• 极化性: 31.21205 Å^3
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.96
• LOG S: -1.88
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 3