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

• ChemBase编号: 591377
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: C(=O)(NC(c1ccc(cc1)C)C)CN1CC=C(CNC(=O)C)CC1
• Canonical SMILES: O=C(NC(c1ccc(cc1)C)C)CN1CCC(=CC1)CNC(=O)C
• InChI: InChI=1S/C19H27N3O2/c1-14-4-6-18(7-5-14)15(2)21-19(24)13-22-10-8-17(9-11-22)12-20-16(3)23/h4-8,15H,9-13H2,1-3H3,(H,20,23)(H,21,24)
• InChIKey: OLSZJCUCCWFIBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.46267
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.42271385
• LogD (pH = 7.4): 0.92095745
• 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