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

• ChemBase编号: 771880
• 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)c1cc(c(cc1)C)O)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1ccc(c(c1)O)C)nc[nH]2
• InChI: InChI=1S/C21H26N4O4/c1-14-3-4-15(11-17(14)26)20(28)24-9-6-21(7-10-24)19-16(22-13-23-19)5-8-25(21)18(27)12-29-2/h3-4,11,13,26H,5-10,12H2,1-2H3,(H,22,23)
• InChIKey: JWFDMLCWBSVDEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.19776
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.24714248
• LogD (pH = 7.4): 0.18856935
• Log P: 0.20748353
• 摩尔折射率: 108.5101 cm^3
• 极化性: 40.842976 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: 0.16
• LOG S: -2.97
• 极化表面积: 98.76 Å^2
• 可自由旋转的化学键: 3