N-(2,4-dimethylphenyl)-3-[5-(acetamidomethyl)-1,2,3,6-tetrahydropyridin-1-yl]propanamide

• ChemBase编号: 782689
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N(C(=O)CCN1CC(=CCC1)CNC(=O)C)c1c(cc(cc1)C)C
• Canonical SMILES: O=C(Nc1ccc(cc1C)C)CCN1CCC=C(C1)CNC(=O)C
• InChI: InChI=1S/C19H27N3O2/c1-14-6-7-18(15(2)11-14)21-19(24)8-10-22-9-4-5-17(13-22)12-20-16(3)23/h5-7,11H,4,8-10,12-13H2,1-3H3,(H,20,23)(H,21,24)
• InChIKey: JPDJWQQIFSNBPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.625318
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1858721
• LogD (pH = 7.4): 0.5662526
• Log P: 1.685217
• 摩尔折射率: 99.3944 cm^3
• 极化性: 37.075596 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: 0.85
• LOG S: -2.33
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6