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

• ChemBase编号: 769770
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(Cc1nc([nH]c1)CCCC)CC2
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C
• InChI: InChI=1S/C20H30N6O/c1-3-4-5-18-21-12-16(24-18)13-25-10-7-20(8-11-25)19-17(22-14-23-19)6-9-26(20)15(2)27/h12,14H,3-11,13H2,1-2H3,(H,21,24)(H,22,23)
• InChIKey: HTTVSGZSXQNGKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.302437
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4391739
• LogD (pH = 7.4): 0.24927476
• Log P: 0.49089313
• 摩尔折射率: 105.4077 cm^3
• 极化性: 40.528324 Å^3
• 极化表面积: 80.91 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: 4
• 质子供体: 2
• Log P: 0.02
• LOG S: -3.23
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 5