1-{1'-[2-(3-hydroxyphenyl)acetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}-2-methoxyethan-1-one

• ChemBase编号: 510970
• 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)Cc1cc(O)ccc1)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)Cc1cccc(c1)O)nc[nH]2
• InChI: InChI=1S/C21H26N4O4/c1-29-13-19(28)25-8-5-17-20(23-14-22-17)21(25)6-9-24(10-7-21)18(27)12-15-3-2-4-16(26)11-15/h2-4,11,14,26H,5-10,12-13H2,1H3,(H,22,23)
• InChIKey: TVTYYFBYSUTARH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.437653
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.78036165
• LogD (pH = 7.4): -0.34180316
• Log P: -0.32577246
• 摩尔折射率: 107.5203 cm^3
• 极化性: 41.125988 Å^3
• 极化表面积: 98.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.32
• LOG S: -3.11
• 极化表面积: 98.76 Å^2
• 可自由旋转的化学键: 4