1-{1'-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one

• ChemBase编号: 709326
• 分子式: C22H28N6O
• 平均质量: 392.49732
• 单一同位素质量: 392.23245955
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(Cc1nc3c(n1C)cccc3)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)Cc1nc3c(n1C)cccc3)nc[nH]2
• InChI: InChI=1S/C22H28N6O/c1-3-20(29)28-11-8-17-21(24-15-23-17)22(28)9-12-27(13-10-22)14-19-25-16-6-4-5-7-18(16)26(19)2/h4-7,15H,3,8-14H2,1-2H3,(H,23,24)
• InChIKey: POGYJFVNLNVETI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1'-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• IUPAC传统名: 1-{1'-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• 别名: 1'-[(1-methyl-1H-benzimidazol-2-yl)methyl]-5-propionyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349981
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.78200465
• LogD (pH = 7.4): 0.8931835
• Log P: 1.0987899
• 摩尔折射率: 112.4666 cm^3
• 极化性: 44.344948 Å^3
• 极化表面积: 70.05 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: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.79
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 3