N-benzyl-4-(3-carbamoylpiperidin-1-yl)-N-ethylpyridine-2-carboxamide

• ChemBase编号: 767311
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C(=O)(c1cc(N2CC(C(=O)N)CCC2)ccn1)N(Cc1ccccc1)CC
• Canonical SMILES: CCN(C(=O)c1nccc(c1)N1CCCC(C1)C(=O)N)Cc1ccccc1
• InChI: InChI=1S/C21H26N4O2/c1-2-24(14-16-7-4-3-5-8-16)21(27)19-13-18(10-11-23-19)25-12-6-9-17(15-25)20(22)26/h3-5,7-8,10-11,13,17H,2,6,9,12,14-15H2,1H3,(H2,22,26)
• InChIKey: CJXJRWGIIZXODH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-4-(3-carbamoylpiperidin-1-yl)-N-ethylpyridine-2-carboxamide
• IUPAC传统名: N-benzyl-4-(3-carbamoylpiperidin-1-yl)-N-ethylpyridine-2-carboxamide
• 别名: 4-[3-(aminocarbonyl)-1-piperidinyl]-N-benzyl-N-ethyl-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.55256
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9938867
• LogD (pH = 7.4): 2.0500476
• Log P: 2.0508165
• 摩尔折射率: 106.2408 cm^3
• 极化性: 40.048824 Å^3
• 极化表面积: 79.53 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: 1
• Log P: 1.08
• LOG S: -2.79
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 6