1'-(4-chlorobenzoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 218851
• 分子式: C17H19ClN4O
• 平均质量: 330.81196
• 单一同位素质量: 330.12473893
• SMILES: c12C3(NCCc2[nH]cn1)CCN(C(=O)c1ccc(cc1)Cl)CC3
• Canonical SMILES: Clc1ccc(cc1)C(=O)N1CCC2(CC1)NCCc1c2nc[nH]1
• InChI: InChI=1S/C17H19ClN4O/c18-13-3-1-12(2-4-13)16(23)22-9-6-17(7-10-22)15-14(5-8-21-17)19-11-20-15/h1-4,11,21H,5-10H2,(H,19,20)
• InChIKey: ILVKCSROBFFROE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(4-chlorobenzoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-(4-chlorobenzoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

登记号

• PubChem SID: 164274761
• PubChem CID: 16408796

理论计算性质

• Acid pKa: 12.960203
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2518889
• LogD (pH = 7.4): 0.30582976
• Log P: 1.1658514
• 摩尔折射率: 90.2735 cm^3
• 极化性: 34.330425 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds