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

• ChemBase编号: 818511
• 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)C1CN(C(=O)c2[nH]ccc2)CCC1
• Canonical SMILES: O=C(c1[nH]ccc1)N1CCCC(C1)c1[nH]c2c(n1)c(C)ccc2
• InChI: InChI=1S/C18H20N4O/c1-12-5-2-7-14-16(12)21-17(20-14)13-6-4-10-22(11-13)18(23)15-8-3-9-19-15/h2-3,5,7-9,13,19H,4,6,10-11H2,1H3,(H,20,21)
• InChIKey: OHYWIHZQIYWAFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.224767
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.2777479
• LogD (pH = 7.4): 2.6126714
• Log P: 2.6194775
• 摩尔折射率: 89.6007 cm^3
• 极化性: 35.031693 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: 0.89
• LOG S: -2.21
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 2