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

• ChemBase编号: 734327
• 分子式: C21H32N6O2
• 平均质量: 400.51778
• 单一同位素质量: 400.25867429
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(Cc1nc([nH]c1)CCCC)CC2
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)COC
• InChI: InChI=1S/C21H32N6O2/c1-3-4-5-18-22-12-16(25-18)13-26-10-7-21(8-11-26)20-17(23-15-24-20)6-9-27(21)19(28)14-29-2/h12,15H,3-11,13-14H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: FPEWQOKGUAGKKZ-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}-2-methoxyethan-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}-2-methoxyethanone
• 别名: 1'-[(2-butyl-1H-imidazol-4-yl)methyl]-5-(methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.302419
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.613281
• LogD (pH = 7.4): 0.07515474
• Log P: 0.31677157
• 摩尔折射率: 111.8611 cm^3
• 极化性: 43.072487 Å^3
• 极化表面积: 90.14 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: 5
• 质子供体: 2
• Log P: -0.09
• LOG S: -3.35
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 7