N-ethyl-N-[(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)methyl]-2-phenoxypropanamide

• ChemBase编号: 405120
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: C(=O)(N(CC1=CCN(CC1)C)CC)C(Oc1ccccc1)C
• Canonical SMILES: CCN(C(=O)C(Oc1ccccc1)C)CC1=CCN(CC1)C
• InChI: InChI=1S/C18H26N2O2/c1-4-20(14-16-10-12-19(3)13-11-16)18(21)15(2)22-17-8-6-5-7-9-17/h5-10,15H,4,11-14H2,1-3H3
• InChIKey: NVAWNDRWGXBCBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.25355
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6302509
• LogD (pH = 7.4): 1.1329585
• Log P: 2.175228
• 摩尔折射率: 90.352 cm^3
• 极化性: 34.874096 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 2.31
• LOG S: -3.38
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6