N-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-1-methylpiperidine-4-carboxamide

• ChemBase编号: 539363
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: n1c([nH]c2c1cc(cc2)OC)CCN(C(=O)C1CCN(CC1)C)CC
• Canonical SMILES: CCN(C(=O)C1CCN(CC1)C)CCc1nc2c([nH]1)ccc(c2)OC
• InChI: InChI=1S/C19H28N4O2/c1-4-23(19(24)14-7-10-22(2)11-8-14)12-9-18-20-16-6-5-15(25-3)13-17(16)21-18/h5-6,13-14H,4,7-12H2,1-3H3,(H,20,21)
• InChIKey: ACBJTQOFROHDRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-1-methylpiperidine-4-carboxamide
• IUPAC传统名: N-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-1-methylpiperidine-4-carboxamide
• 别名: N-ethyl-N-[2-(5-methoxy-1H-benzimidazol-2-yl)ethyl]-1-methylpiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.138939
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1151607
• LogD (pH = 7.4): 0.008998829
• Log P: 1.4237368
• 摩尔折射率: 98.7469 cm^3
• 极化性: 39.425903 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.74
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6