2-[5-(acetamidomethyl)-1,2,3,6-tetrahydropyridin-1-yl]-N-[1-(4-methylphenyl)ethyl]acetamide

• ChemBase编号: 769650
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N1(CC(=O)NC(c2ccc(cc2)C)C)CC(=CCC1)CNC(=O)C
• Canonical SMILES: O=C(NC(c1ccc(cc1)C)C)CN1CCC=C(C1)CNC(=O)C
• InChI: InChI=1S/C19H27N3O2/c1-14-6-8-18(9-7-14)15(2)21-19(24)13-22-10-4-5-17(12-22)11-20-16(3)23/h5-9,15H,4,10-13H2,1-3H3,(H,20,23)(H,21,24)
• InChIKey: QJJWCJZYAAVJBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(acetamidomethyl)-1,2,3,6-tetrahydropyridin-1-yl]-N-[1-(4-methylphenyl)ethyl]acetamide
• IUPAC传统名: 2-[3-(acetamidomethyl)-5,6-dihydro-2H-pyridin-1-yl]-N-[1-(4-methylphenyl)ethyl]acetamide
• 别名: 2-[5-[(acetylamino)methyl]-3,6-dihydropyridin-1(2H)-yl]-N-[1-(4-methylphenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.606527
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.38204348
• LogD (pH = 7.4): 0.93207234
• Log P: 1.0582626
• 摩尔折射率: 97.1268 cm^3
• 极化性: 37.16132 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 1.27
• LOG S: -2.69
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6