1-ethyl-N-{3-[(5-methylpyridin-2-yl)amino]propyl}-6-oxopiperidine-3-carboxamide

• ChemBase编号: 787555
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: N1(C(=O)CCC(C(=O)NCCCNc2ncc(cc2)C)C1)CC
• Canonical SMILES: CCN1CC(CCC1=O)C(=O)NCCCNc1ccc(cn1)C
• InChI: InChI=1S/C17H26N4O2/c1-3-21-12-14(6-8-16(21)22)17(23)19-10-4-9-18-15-7-5-13(2)11-20-15/h5,7,11,14H,3-4,6,8-10,12H2,1-2H3,(H,18,20)(H,19,23)
• InChIKey: QZTODUWKPGHWAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-{3-[(5-methylpyridin-2-yl)amino]propyl}-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-ethyl-N-{3-[(5-methylpyridin-2-yl)amino]propyl}-6-oxopiperidine-3-carboxamide
• 别名: 1-ethyl-N-{3-[(5-methyl-2-pyridinyl)amino]propyl}-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.701985
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7537797
• LogD (pH = 7.4): 0.31848186
• Log P: 0.46549404
• 摩尔折射率: 91.655 cm^3
• 极化性: 34.28948 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.74
• LOG S: -2.15
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7