5-[4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2-methyl-1H-1,3-benzodiazole

• ChemBase编号: 547136
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1c([nH]c2c1cc(C(=O)N1CCC(c3n(ccn3)CC)CC1)cc2)C
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)c1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C19H23N5O/c1-3-23-11-8-20-18(23)14-6-9-24(10-7-14)19(25)15-4-5-16-17(12-15)22-13(2)21-16/h4-5,8,11-12,14H,3,6-7,9-10H2,1-2H3,(H,21,22)
• InChIKey: XFVOQFJGTUOQOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 5-[4-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]-2-methyl-1H-1,3-benzodiazole
• 别名: 5-{[4-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-2-methyl-1H-benzimidazole

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.204132
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.570601
• LogD (pH = 7.4): 1.4993811
• Log P: 1.5353421
• 摩尔折射率: 97.118 cm^3
• 极化性: 37.728966 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.06
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3