N-ethyl-N-(2-methylphenyl)-3-(1,2,3,6-tetrahydropyridin-1-yl)propanamide

• ChemBase编号: 528997
• 分子式: C17H24N2O
• 平均质量: 272.38526
• 单一同位素质量: 272.1888634
• SMILES: N(C(=O)CCN1CC=CCC1)(c1c(C)cccc1)CC
• Canonical SMILES: CCN(c1ccccc1C)C(=O)CCN1CCC=CC1
• InChI: InChI=1S/C17H24N2O/c1-3-19(16-10-6-5-9-15(16)2)17(20)11-14-18-12-7-4-8-13-18/h4-7,9-10H,3,8,11-14H2,1-2H3
• InChIKey: YVKSQSJDZSHKPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(2-methylphenyl)-3-(1,2,3,6-tetrahydropyridin-1-yl)propanamide
• IUPAC传统名: 3-(3,6-dihydro-2H-pyridin-1-yl)-N-ethyl-N-(2-methylphenyl)propanamide
• 别名: 3-(3,6-dihydropyridin-1(2H)-yl)-N-ethyl-N-(2-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 19.842255
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.27268946
• LogD (pH = 7.4): 1.446182
• Log P: 2.7181149
• 摩尔折射率: 85.0597 cm^3
• 极化性: 32.28234 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.18
• LOG S: -3.9
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5