4-methyl-2-[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole

• ChemBase编号: 539341
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)c2[nH]ccc2)CC1
• Canonical SMILES: O=C(c1[nH]ccc1)N1CCC(CC1)c1[nH]c2c(n1)c(C)ccc2
• InChI: InChI=1S/C18H20N4O/c1-12-4-2-5-14-16(12)21-17(20-14)13-7-10-22(11-8-13)18(23)15-6-3-9-19-15/h2-6,9,13,19H,7-8,10-11H2,1H3,(H,20,21)
• InChIKey: DAYDGQUIUSNVGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 4-methyl-2-[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole
• 别名: 4-methyl-2-[1-(1H-pyrrol-2-ylcarbonyl)-4-piperidinyl]-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.251469
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.1081235
• LogD (pH = 7.4): 2.456347
• Log P: 2.4635699
• 摩尔折射率: 89.7547 cm^3
• 极化性: 35.031773 Å^3
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 0.85
• LOG S: -2.17
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 2