3-(1-methyl-1H-imidazole-2-carbonyl)-1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidine

• ChemBase编号: 559103
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c1(C(=O)C2CN(Cc3n(ccn3)CCC)CCC2)n(ccn1)C
• Canonical SMILES: CCCn1ccnc1CN1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C17H25N5O/c1-3-8-22-11-7-18-15(22)13-21-9-4-5-14(12-21)16(23)17-19-6-10-20(17)2/h6-7,10-11,14H,3-5,8-9,12-13H2,1-2H3
• InChIKey: GOCZKYSMKQZPNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.792852
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.41718593
• LogD (pH = 7.4): 1.3781328
• Log P: 1.4383535
• 摩尔折射率: 90.4255 cm^3
• 极化性: 34.50733 Å^3
• 极化表面积: 55.95 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: 1.33
• LOG S: -1.63
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6