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

• ChemBase编号: 533646
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(CC2)Cc1nc(ccc1)C
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)Cc1cccc(n1)C)nc[nH]2
• InChI: InChI=1S/C20H27N5O/c1-3-18(26)25-10-7-17-19(22-14-21-17)20(25)8-11-24(12-9-20)13-16-6-4-5-15(2)23-16/h4-6,14H,3,7-13H2,1-2H3,(H,21,22)
• InChIKey: JOINTSFNSVYENJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1'-[(6-methylpyridin-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'-[(6-methylpyridin-2-yl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• 别名: 1'-[(6-methylpyridin-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: 12.349982
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4548947
• LogD (pH = 7.4): 0.27060726
• Log P: 0.51085883
• 摩尔折射率: 101.2448 cm^3
• 极化性: 39.129578 Å^3
• 极化表面积: 65.12 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: 0.51
• LOG S: -0.91
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3