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

• ChemBase编号: 568771
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: C(=O)(N1CC=C(CC1)C)Nc1cc(C(=O)NC)c(cc1)OC
• Canonical SMILES: CNC(=O)c1cc(ccc1OC)NC(=O)N1CCC(=CC1)C
• InChI: InChI=1S/C16H21N3O3/c1-11-6-8-19(9-7-11)16(21)18-12-4-5-14(22-3)13(10-12)15(20)17-2/h4-6,10H,7-9H2,1-3H3,(H,17,20)(H,18,21)
• InChIKey: CGKBTGJEGIIASK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.364767
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1291211
• LogD (pH = 7.4): 1.1291206
• Log P: 1.1291211
• 摩尔折射率: 87.216 cm^3
• 极化性: 31.791903 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 1.01
• LOG S: -2.27
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3