N-[(1-methylpiperidin-3-yl)methyl]-2-propylpyridine-4-carboxamide

• ChemBase编号: 817953
• 分子式: C16H25N3O
• 平均质量: 275.3892
• 单一同位素质量: 275.19976244
• SMILES: C(=O)(NCC1CN(CCC1)C)c1cc(ncc1)CCC
• Canonical SMILES: CCCc1nccc(c1)C(=O)NCC1CCCN(C1)C
• InChI: InChI=1S/C16H25N3O/c1-3-5-15-10-14(7-8-17-15)16(20)18-11-13-6-4-9-19(2)12-13/h7-8,10,13H,3-6,9,11-12H2,1-2H3,(H,18,20)
• InChIKey: VLKDCUQIMJXHLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methylpiperidin-3-yl)methyl]-2-propylpyridine-4-carboxamide
• IUPAC传统名: N-[(1-methylpiperidin-3-yl)methyl]-2-propylpyridine-4-carboxamide
• 别名: N-[(1-methylpiperidin-3-yl)methyl]-2-propylisonicotinamide

理论计算性质

JChem

• Acid pKa: 14.274749
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5199146
• LogD (pH = 7.4): 0.12813063
• Log P: 1.635328
• 摩尔折射率: 81.8659 cm^3
• 极化性: 31.398417 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.95
• LOG S: -2.87
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5