1-[1'-(2-hydroxy-3-methylbenzoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethan-1-one

• ChemBase编号: 700894
• 分子式: C21H26N4O4
• 平均质量: 398.45554
• 单一同位素质量: 398.19540533
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)c1c(c(ccc1)C)O)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1cccc(c1O)C)nc[nH]2
• InChI: InChI=1S/C21H26N4O4/c1-14-4-3-5-15(18(14)27)20(28)24-10-7-21(8-11-24)19-16(22-13-23-19)6-9-25(21)17(26)12-29-2/h3-5,13,27H,6-12H2,1-2H3,(H,22,23)
• InChIKey: VZOPPDSWBQATKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(2-hydroxy-3-methylbenzoyl)-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-hydroxy-3-methylbenzoyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethanone
• 别名: 2-{[5-(methoxyacetyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]carbonyl}-6-methylphenol

理论计算性质

JChem

• Acid pKa: 8.552612
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.40256137
• LogD (pH = 7.4): 0.81600505
• Log P: 0.8574835
• 摩尔折射率: 108.5101 cm^3
• 极化性: 40.84503 Å^3
• 极化表面积: 98.76 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: 5
• 质子供体: 2
• Log P: 0.51
• LOG S: -1.96
• 极化表面积: 98.76 Å^2
• 可自由旋转的化学键: 3