4-[2-(2-methoxyethyl)piperidine-1-carbonyl]-2-methyl-1H-1,3-benzodiazole

• ChemBase编号: 428795
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: C(=O)(c1c2nc([nH]c2ccc1)C)N1C(CCOC)CCCC1
• Canonical SMILES: COCCC1CCCCN1C(=O)c1cccc2c1nc([nH]2)C
• InChI: InChI=1S/C17H23N3O2/c1-12-18-15-8-5-7-14(16(15)19-12)17(21)20-10-4-3-6-13(20)9-11-22-2/h5,7-8,13H,3-4,6,9-11H2,1-2H3,(H,18,19)
• InChIKey: VSIDWQHJXNZSFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-methoxyethyl)piperidine-1-carbonyl]-2-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 4-[2-(2-methoxyethyl)piperidine-1-carbonyl]-2-methyl-1H-1,3-benzodiazole
• 别名: 4-{[2-(2-methoxyethyl)piperidin-1-yl]carbonyl}-2-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.506539
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.409393
• LogD (pH = 7.4): 1.6005079
• Log P: 1.6036786
• 摩尔折射率: 86.0021 cm^3
• 极化性: 33.940426 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.04
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4