2-methoxy-1-[1'-(3-methoxybenzoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one

• ChemBase编号: 478189
• 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(OC)ccc1)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1cccc(c1)OC)nc[nH]2
• InChI: InChI=1S/C21H26N4O4/c1-28-13-18(26)25-9-6-17-19(23-14-22-17)21(25)7-10-24(11-8-21)20(27)15-4-3-5-16(12-15)29-2/h3-5,12,14H,6-11,13H2,1-2H3,(H,22,23)
• InChIKey: OTLLXGITYYNDLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-[1'-(3-methoxybenzoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one
• IUPAC传统名: 2-methoxy-1-[1'-(3-methoxybenzoyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethanone
• 别名: 5-(methoxyacetyl)-1'-(3-methoxybenzoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.63
• 极化表面积: 87.76 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.349955
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.61458325
• LogD (pH = 7.4): -0.17213736
• Log P: -0.1600438
• 摩尔折射率: 107.9512 cm^3
• 极化性: 40.986176 Å^3
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 4