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

• ChemBase编号: 714616
• 分子式: C20H32N6
• 平均质量: 356.50828
• 单一同位素质量: 356.26884505
• SMILES: C12(c3c([nH]cn3)CCN1CCCC)CCN(Cc1n(ccn1)CC)CC2
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)Cc1nccn1CC)nc[nH]2
• InChI: InChI=1S/C20H32N6/c1-3-5-10-26-11-6-17-19(23-16-22-17)20(26)7-12-24(13-8-20)15-18-21-9-14-25(18)4-2/h9,14,16H,3-8,10-13,15H2,1-2H3,(H,22,23)
• InChIKey: OXTSHHUMQRCURO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-butyl-1'-[(1-ethyl-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-ethylimidazol-2-yl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-butyl-1'-[(1-ethyl-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): -1.7454008
• LogD (pH = 7.4): 0.83767
• Log P: 1.4473385
• 摩尔折射率: 106.235 cm^3
• 极化性: 40.765934 Å^3
• 极化表面积: 52.98 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: 1
• Log P: 1.95
• LOG S: -2.46
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 6