2-(benzyloxy)-N-[(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)methyl]acetamide

• ChemBase编号: 347569
• 分子式: C16H22N2O2
• 平均质量: 274.35808
• 单一同位素质量: 274.16812795
• SMILES: N1(CC=C(CNC(=O)COCc2ccccc2)CC1)C
• Canonical SMILES: CN1CCC(=CC1)CNC(=O)COCc1ccccc1
• InChI: InChI=1S/C16H22N2O2/c1-18-9-7-14(8-10-18)11-17-16(19)13-20-12-15-5-3-2-4-6-15/h2-7H,8-13H2,1H3,(H,17,19)
• InChIKey: ZWQCOEYPTGYYKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.384474
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8742223
• LogD (pH = 7.4): -0.1371054
• 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• 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