2-methoxy-N-[3-methyl-1-(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)butyl]acetamide

• ChemBase编号: 518117
• 分子式: C14H26N2O2
• 平均质量: 254.36844
• 单一同位素质量: 254.19942808
• SMILES: C1(=CCCN(C1)C)C(NC(=O)COC)CC(C)C
• Canonical SMILES: COCC(=O)NC(C1=CCCN(C1)C)CC(C)C
• InChI: InChI=1S/C14H26N2O2/c1-11(2)8-13(15-14(17)10-18-4)12-6-5-7-16(3)9-12/h6,11,13H,5,7-10H2,1-4H3,(H,15,17)
• InChIKey: VYSRBBKKVAYDRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[3-methyl-1-(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)butyl]acetamide
• IUPAC传统名: 2-methoxy-N-[3-methyl-1-(1-methyl-5,6-dihydro-2H-pyridin-3-yl)butyl]acetamide
• 别名: 2-methoxy-N-[3-methyl-1-(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)butyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.302602
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7625661
• LogD (pH = 7.4): 0.0050904257
• Log P: 1.0056399
• 摩尔折射率: 74.7965 cm^3
• 极化性: 28.970762 Å^3
• 极化表面积: 41.57 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: 1.59
• LOG S: -2.41
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6