N-[(4,6-dimethylpyridin-3-yl)methyl]-4-(piperidin-1-yl)butanamide

• ChemBase编号: 574463
• 分子式: C17H27N3O
• 平均质量: 289.41578
• 单一同位素质量: 289.2154125
• SMILES: c1(c(cc(nc1)C)C)CNC(=O)CCCN1CCCCC1
• Canonical SMILES: O=C(NCc1cnc(cc1C)C)CCCN1CCCCC1
• InChI: InChI=1S/C17H27N3O/c1-14-11-15(2)18-12-16(14)13-19-17(21)7-6-10-20-8-4-3-5-9-20/h11-12H,3-10,13H2,1-2H3,(H,19,21)
• InChIKey: LDSXVNPSBAXALR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyridin-3-yl)methyl]-4-(piperidin-1-yl)butanamide
• IUPAC传统名: N-[(4,6-dimethylpyridin-3-yl)methyl]-4-(piperidin-1-yl)butanamide
• 别名: N-[(4,6-dimethyl-3-pyridinyl)methyl]-4-(1-piperidinyl)butanamide

理论计算性质

JChem

• Acid pKa: 15.76932
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5675437
• LogD (pH = 7.4): -0.52319205
• Log P: 1.6125185
• 摩尔折射率: 86.4764 cm^3
• 极化性: 33.37859 Å^3
• 极化表面积: 45.23 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: 1.8
• LOG S: -1.55
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6