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

• ChemBase编号: 673437
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)CCc1ccccc1)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)CCc1ccccc1)nc[nH]2
• InChI: InChI=1S/C22H28N4O3/c1-29-15-20(28)26-12-9-18-21(24-16-23-18)22(26)10-13-25(14-11-22)19(27)8-7-17-5-3-2-4-6-17/h2-6,16H,7-15H2,1H3,(H,23,24)
• InChIKey: KVVARKUEZSSUJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.032177974
• LogD (pH = 7.4): 0.41026795
• Log P: 0.4223615
• 摩尔折射率: 110.1404 cm^3
• 极化性: 42.33547 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.42
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5