N-[2-(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)ethyl]-2-phenoxyacetamide

• ChemBase编号: 387950
• 分子式: C16H22N2O2
• 平均质量: 274.35808
• 单一同位素质量: 274.16812795
• SMILES: N1(CC(=CCC1)CCNC(=O)COc1ccccc1)C
• Canonical SMILES: CN1CCC=C(C1)CCNC(=O)COc1ccccc1
• InChI: InChI=1S/C16H22N2O2/c1-18-11-5-6-14(12-18)9-10-17-16(19)13-20-15-7-3-2-4-8-15/h2-4,6-8H,5,9-13H2,1H3,(H,17,19)
• InChIKey: LTACQSGLNPDXAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.396525
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8081851
• LogD (pH = 7.4): -0.15408757
• Log P: 1.3146411
• 摩尔折射率: 80.9678 cm^3
• 极化性: 31.186825 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: 1.74
• LOG S: -2.69
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6