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}ethan-1-one

• ChemBase编号: 625522
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(Cc1nc3c(n1C)cccc3)CC2
• Canonical SMILES: Cn1c(CN2CCC3(CC2)N(CCc2c3nc[nH]2)C(=O)C)nc2c1cccc2
• InChI: InChI=1S/C21H26N6O/c1-15(28)27-10-7-17-20(23-14-22-17)21(27)8-11-26(12-9-21)13-19-24-16-5-3-4-6-18(16)25(19)2/h3-6,14H,7-13H2,1-2H3,(H,22,23)
• InChIKey: AXVPHWRDZMBYNH-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}ethan-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}ethanone
• 别名: 5-acetyl-1'-[(1-methyl-1H-benzimidazol-2-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349984
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4825418
• LogD (pH = 7.4): 0.19264753
• Log P: 0.39825404
• 摩尔折射率: 107.8397 cm^3
• 极化性: 42.501564 Å^3
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.49
• LOG S: -3.23
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 2