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

• ChemBase编号: 713359
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(CC2)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C
• InChI: InChI=1S/C21H28N4O2/c1-15-12-17(4-5-19(15)27-3)13-24-10-7-21(8-11-24)20-18(22-14-23-20)6-9-25(21)16(2)26/h4-5,12,14H,6-11,13H2,1-3H3,(H,22,23)
• InChIKey: OVDCKTKZFFOCLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.3500185
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7577798
• LogD (pH = 7.4): 0.22838977
• Log P: 1.1709034
• 摩尔折射率: 106.2099 cm^3
• 极化性: 40.70399 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: 1.39
• LOG S: -3.07
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3