2-(1-ethylpiperidin-3-yl)-7-methyl-1H-1,3-benzodiazole

• ChemBase编号: 837912
• 分子式: C15H21N3
• 平均质量: 243.34734
• 单一同位素质量: 243.17354769
• SMILES: c1([nH]c2c(n1)cccc2C)C1CN(CCC1)CC
• Canonical SMILES: CCN1CCCC(C1)c1nc2c([nH]1)c(C)ccc2
• InChI: InChI=1S/C15H21N3/c1-3-18-9-5-7-12(10-18)15-16-13-8-4-6-11(2)14(13)17-15/h4,6,8,12H,3,5,7,9-10H2,1-2H3,(H,16,17)
• InChIKey: OPHACYRMKHVFBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethylpiperidin-3-yl)-7-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-(1-ethylpiperidin-3-yl)-4-methyl-3H-1,3-benzodiazole
• 别名: 2-(1-ethylpiperidin-3-yl)-7-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.634659
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.82713294
• LogD (pH = 7.4): 1.1181711
• Log P: 2.8953314
• 摩尔折射率: 74.7713 cm^3
• 极化性: 30.080805 Å^3
• 极化表面积: 31.92 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: 1
• Log P: 3.16
• LOG S: -2.67
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 2