1'-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}-3H-spiro[2-benzofuran-1,4'-piperidine]-3-one

• ChemBase编号: 590819
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: C1(c2nc[nH]c2CCN1)C(=O)N1CCC2(OC(=O)c3c2cccc3)CC1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)N1CCC2(CC1)OC(=O)c1c2cccc1
• InChI: InChI=1S/C19H20N4O3/c24-17(16-15-14(5-8-20-16)21-11-22-15)23-9-6-19(7-10-23)13-4-2-1-3-12(13)18(25)26-19/h1-4,11,16,20H,5-10H2,(H,21,22)
• InChIKey: GNBDTXBFABZJOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}-3H-spiro[2-benzofuran-1,4'-piperidine]-3-one
• IUPAC传统名: 1'-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}spiro[2-benzofuran-1,4'-piperidine]-3-one
• 别名: 1'-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-ylcarbonyl)-3H-spiro[2-benzofuran-1,4'-piperidin]-3-one

理论计算性质

JChem

• Acid pKa: 12.888797
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1195308
• LogD (pH = 7.4): 0.04304328
• Log P: 0.14886768
• 摩尔折射率: 94.6223 cm^3
• 极化性: 36.375965 Å^3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.21
• LOG S: -2.9
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 1