1-{1'-[(3-methoxyphenyl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethan-1-one

• ChemBase编号: 506583
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(CC2)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C
• InChI: InChI=1S/C20H26N4O2/c1-15(25)24-9-6-18-19(22-14-21-18)20(24)7-10-23(11-8-20)13-16-4-3-5-17(12-16)26-2/h3-5,12,14H,6-11,13H2,1-2H3,(H,21,22)
• InChIKey: SSGNCUXDTNCXNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1'-[(3-methoxyphenyl)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'-[(3-methoxyphenyl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethanone
• 别名: 5-acetyl-1'-(3-methoxybenzyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.350009
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1651018
• LogD (pH = 7.4): -0.17863348
• Log P: 0.6574821
• 摩尔折射率: 101.1687 cm^3
• 极化性: 38.939064 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.57
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3