3-[1-(2,6-dimethylpyridin-4-yl)piperidin-3-yl]-N,N-dimethylpropanamide

• ChemBase编号: 781798
• 分子式: C17H27N3O
• 平均质量: 289.41578
• 单一同位素质量: 289.2154125
• SMILES: N1(c2cc(nc(c2)C)C)CC(CCC(=O)N(C)C)CCC1
• Canonical SMILES: O=C(N(C)C)CCC1CCCN(C1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C17H27N3O/c1-13-10-16(11-14(2)18-13)20-9-5-6-15(12-20)7-8-17(21)19(3)4/h10-11,15H,5-9,12H2,1-4H3
• InChIKey: LIEOWOFSJVEEAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.3605404
• LogD (pH = 7.4): -0.066488154
• Log P: 1.5510017
• 摩尔折射率: 86.6093 cm^3
• 极化性: 32.989384 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.01
• LOG S: -3.03
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4