5-butyl-1'-[(1-propyl-1H-imidazol-2-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 344494
• 分子式: C21H34N6
• 平均质量: 370.53486
• 单一同位素质量: 370.28449512
• SMILES: C12(c3c([nH]cn3)CCN1CCCC)CCN(Cc1n(ccn1)CCC)CC2
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)Cc1nccn1CCC)nc[nH]2
• InChI: InChI=1S/C21H34N6/c1-3-5-11-27-12-6-18-20(24-17-23-18)21(27)7-13-25(14-8-21)16-19-22-9-15-26(19)10-4-2/h9,15,17H,3-8,10-14,16H2,1-2H3,(H,23,24)
• InChIKey: RXTAKCZMUWVHOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-butyl-1'-[(1-propyl-1H-imidazol-2-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-butyl-1'-[(1-propylimidazol-2-yl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-butyl-1'-[(1-propyl-1H-imidazol-2-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955419
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1936157
• LogD (pH = 7.4): 1.3741599
• Log P: 1.9698609
• 摩尔折射率: 110.759 cm^3
• 极化性: 42.609207 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.01
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 7