1-[1'-(2-methoxy-5-methylbenzoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one

• ChemBase编号: 397788
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(C(=O)c1c(ccc(c1)C)OC)CC2
• Canonical SMILES: COc1ccc(cc1C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C)C
• InChI: InChI=1S/C21H26N4O3/c1-14-4-5-18(28-3)16(12-14)20(27)24-10-7-21(8-11-24)19-17(22-13-23-19)6-9-25(21)15(2)26/h4-5,12-13H,6-11H2,1-3H3,(H,22,23)
• InChIKey: BJDNWKAKLAGXOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(2-methoxy-5-methylbenzoyl)-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-methoxy-5-methylbenzoyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethanone
• 别名: 5-acetyl-1'-(2-methoxy-5-methylbenzoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349975
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.07294241
• LogD (pH = 7.4): 0.5154047
• Log P: 0.52749914
• 摩尔折射率: 106.539 cm^3
• 极化性: 40.194466 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.75
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 2