2-methyl-5-{2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidine-1-carbonyl}-1H-1,3-benzodiazole

• ChemBase编号: 774165
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: C(=O)(N1C(CCc2n(ccn2)C)CCCC1)c1cc2nc([nH]c2cc1)C
• Canonical SMILES: O=C(N1CCCCC1CCc1nccn1C)c1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C20H25N5O/c1-14-22-17-8-6-15(13-18(17)23-14)20(26)25-11-4-3-5-16(25)7-9-19-21-10-12-24(19)2/h6,8,10,12-13,16H,3-5,7,9,11H2,1-2H3,(H,22,23)
• InChIKey: LDJSRYXJMPQIHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidine-1-carbonyl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-methyl-5-{2-[2-(1-methylimidazol-2-yl)ethyl]piperidine-1-carbonyl}-1H-1,3-benzodiazole
• 别名: 2-methyl-5-({2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-1-piperidinyl}carbonyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.202321
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0047053
• LogD (pH = 7.4): 1.9755517
• Log P: 2.019214
• 摩尔折射率: 101.3387 cm^3
• 极化性: 39.57254 Å^3
• 极化表面积: 66.81 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: 0.7
• LOG S: -2.36
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4