1-{5-acetyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-[methyl(phenyl)amino]ethan-1-one

• ChemBase编号: 514328
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(C(=O)CN(c1ccccc1)C)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C)CN(c1ccccc1)C
• InChI: InChI=1S/C21H27N5O2/c1-16(27)26-11-8-18-20(23-15-22-18)21(26)9-12-25(13-10-21)19(28)14-24(2)17-6-4-3-5-7-17/h3-7,15H,8-14H2,1-2H3,(H,22,23)
• InChIKey: SRXXFUVQKUEMAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-acetyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-[methyl(phenyl)amino]ethan-1-one
• IUPAC传统名: 1-{5-acetyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-[methyl(phenyl)amino]ethanone
• 别名: N-[2-(5-acetyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)-2-oxoethyl]-N-methylaniline

理论计算性质

JChem

• Acid pKa: 12.349975
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.35436377
• LogD (pH = 7.4): 0.08809882
• Log P: 0.10019326
• 摩尔折射率: 108.2916 cm^3
• 极化性: 40.938953 Å^3
• 极化表面积: 72.54 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: 3
• 质子供体: 1
• Log P: 1.25
• LOG S: -3.05
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 3