2-{3-[(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]phenoxy}acetamide

• ChemBase编号: 630548
• 分子式: C15H20N2O2
• 平均质量: 260.3315
• 单一同位素质量: 260.15247789
• SMILES: N1(Cc2cc(OCC(=O)N)ccc2)CC=C(CC1)C
• Canonical SMILES: NC(=O)COc1cccc(c1)CN1CCC(=CC1)C
• InChI: InChI=1S/C15H20N2O2/c1-12-5-7-17(8-6-12)10-13-3-2-4-14(9-13)19-11-15(16)18/h2-5,9H,6-8,10-11H2,1H3,(H2,16,18)
• InChIKey: UWXSLZFMPDPFHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]phenoxy}acetamide
• IUPAC传统名: 2-{3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenoxy}acetamide
• 别名: 2-{3-[(4-methyl-3,6-dihydropyridin-1(2H)-yl)methyl]phenoxy}acetamide

理论计算性质

JChem

• Acid pKa: 15.56707
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4947034
• LogD (pH = 7.4): 0.26781914
• Log P: 1.3157252
• 摩尔折射率: 76.3573 cm^3
• 极化性: 29.338741 Å^3
• 极化表面积: 55.56 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: 1.69
• LOG S: -2.54
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 5