N-[4-(ethylcarbamoyl)phenyl]-4-methyl-1,2,3,6-tetrahydropyridine-1-carboxamide

• ChemBase编号: 705144
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: C(=O)(N1CC=C(CC1)C)Nc1ccc(C(=O)NCC)cc1
• Canonical SMILES: CCNC(=O)c1ccc(cc1)NC(=O)N1CCC(=CC1)C
• InChI: InChI=1S/C16H21N3O2/c1-3-17-15(20)13-4-6-14(7-5-13)18-16(21)19-10-8-12(2)9-11-19/h4-8H,3,9-11H2,1-2H3,(H,17,20)(H,18,21)
• InChIKey: YZCUTUFLVTUKCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(ethylcarbamoyl)phenyl]-4-methyl-1,2,3,6-tetrahydropyridine-1-carboxamide
• IUPAC传统名: N-[4-(ethylcarbamoyl)phenyl]-4-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
• 别名: N-{4-[(ethylamino)carbonyl]phenyl}-4-methyl-3,6-dihydropyridine-1(2H)-carboxamide

理论计算性质

JChem

• Acid pKa: 12.809008
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.6436001
• LogD (pH = 7.4): 1.6435987
• Log P: 1.6436003
• 摩尔折射率: 85.5014 cm^3
• 极化性: 31.09659 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.88
• LOG S: -2.9
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3