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

• ChemBase编号: 501165
• 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)CC)CCN(C(=O)COc1c(C)cccc1)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)COc1ccccc1C)nc[nH]2
• InChI: InChI=1S/C22H28N4O3/c1-3-19(27)26-11-8-17-21(24-15-23-17)22(26)9-12-25(13-10-22)20(28)14-29-18-7-5-4-6-16(18)2/h4-7,15H,3,8-14H2,1-2H3,(H,23,24)
• InChIKey: QIRTWOCSYLUNHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1'-[2-(2-methylphenoxy)acetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• IUPAC传统名: 1-{1'-[2-(2-methylphenoxy)acetyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• 别名: 1'-[(2-methylphenoxy)acetyl]-5-propionyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349948
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5938804
• LogD (pH = 7.4): 1.0363411
• Log P: 1.0484353
• 摩尔折射率: 109.9943 cm^3
• 极化性: 42.245876 Å^3
• 极化表面积: 78.53 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: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.61
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4