N-{2-[1-(1-carbamoylethyl)-1,2,3,6-tetrahydropyridin-4-yl]ethyl}-2,2-dimethylpropanamide

• ChemBase编号: 833173
• 分子式: C15H27N3O2
• 平均质量: 281.39378
• 单一同位素质量: 281.21032712
• SMILES: N1(C(C(=O)N)C)CC=C(CC1)CCNC(=O)C(C)(C)C
• Canonical SMILES: NC(=O)C(N1CCC(=CC1)CCNC(=O)C(C)(C)C)C
• InChI: InChI=1S/C15H27N3O2/c1-11(13(16)19)18-9-6-12(7-10-18)5-8-17-14(20)15(2,3)4/h6,11H,5,7-10H2,1-4H3,(H2,16,19)(H,17,20)
• InChIKey: DMZMJCYKGQTFLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[1-(1-carbamoylethyl)-1,2,3,6-tetrahydropyridin-4-yl]ethyl}-2,2-dimethylpropanamide
• IUPAC传统名: N-{2-[1-(1-carbamoylethyl)-3,6-dihydro-2H-pyridin-4-yl]ethyl}-2,2-dimethylpropanamide
• 别名: N-{2-[1-(2-amino-1-methyl-2-oxoethyl)-1,2,3,6-tetrahydropyridin-4-yl]ethyl}-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 15.881777
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1609007
• LogD (pH = 7.4): 0.47919098
• Log P: 0.83707887
• 摩尔折射率: 81.1088 cm^3
• 极化性: 31.33097 Å^3
• 极化表面积: 75.43 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: 0.39
• LOG S: -1.59
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6