N-[(2,6-dimethylpyridin-4-yl)methyl]-3-(1-methylpiperidin-3-yl)propanamide

• ChemBase编号: 528169
• 分子式: C17H27N3O
• 平均质量: 289.41578
• 单一同位素质量: 289.2154125
• SMILES: n1c(cc(cc1C)CNC(=O)CCC1CN(CCC1)C)C
• Canonical SMILES: CN1CCCC(C1)CCC(=O)NCc1cc(C)nc(c1)C
• InChI: InChI=1S/C17H27N3O/c1-13-9-16(10-14(2)19-13)11-18-17(21)7-6-15-5-4-8-20(3)12-15/h9-10,15H,4-8,11-12H2,1-3H3,(H,18,21)
• InChIKey: ABFZNGWPMHZPTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,6-dimethylpyridin-4-yl)methyl]-3-(1-methylpiperidin-3-yl)propanamide
• IUPAC传统名: N-[(2,6-dimethylpyridin-4-yl)methyl]-3-(1-methylpiperidin-3-yl)propanamide
• 别名: N-[(2,6-dimethyl-4-pyridinyl)methyl]-3-(1-methyl-3-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.785098
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.0415769
• LogD (pH = 7.4): -0.5803953
• Log P: 1.1606785
• 摩尔折射率: 85.8267 cm^3
• 极化性: 33.37999 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: 1.4
• LOG S: -1.21
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5