N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-N-ethyl-3-(piperidin-3-yl)benzamide

• ChemBase编号: 380779
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: n1c([nH]c2c1cccc2)CCN(C(=O)c1cc(C2CNCCC2)ccc1)CC
• Canonical SMILES: CCN(C(=O)c1cccc(c1)C1CCCNC1)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C23H28N4O/c1-2-27(14-12-22-25-20-10-3-4-11-21(20)26-22)23(28)18-8-5-7-17(15-18)19-9-6-13-24-16-19/h3-5,7-8,10-11,15,19,24H,2,6,9,12-14,16H2,1H3,(H,25,26)
• InChIKey: JYAAUWAQRRRLFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-N-ethyl-3-(piperidin-3-yl)benzamide
• IUPAC传统名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-N-ethyl-3-(piperidin-3-yl)benzamide
• 别名: N-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-3-piperidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 11.8116255
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.31071398
• LogD (pH = 7.4): 0.655365
• Log P: 3.0398462
• 摩尔折射率: 112.5719 cm^3
• 极化性: 44.399776 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.89
• LOG S: -4.41
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6