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

• ChemBase编号: 427276
• 分子式: C16H22N2O2
• 平均质量: 274.35808
• 单一同位素质量: 274.16812795
• SMILES: C1(=CCCN(C1)C)CNC(=O)COCc1ccccc1
• Canonical SMILES: CN1CCC=C(C1)CNC(=O)COCc1ccccc1
• InChI: InChI=1S/C16H22N2O2/c1-18-9-5-8-15(11-18)10-17-16(19)13-20-12-14-6-3-2-4-7-14/h2-4,6-8H,5,9-13H2,1H3,(H,17,19)
• InChIKey: CBANUIFLYBAAIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 0.04547441
• Log P: 1.0594279
• 摩尔折射率: 81.3167 cm^3
• 极化性: 31.197891 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
• Acid pKa: 15.382626
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7208761

Provided by Chembridge

• Log P: 1.29
• LOG S: -2.3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1