N-{[1-(carbamoylmethyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}-2-phenoxyacetamide

• ChemBase编号: 348097
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: N1(CC(=CCC1)CNC(=O)COc1ccccc1)CC(=O)N
• Canonical SMILES: O=C(COc1ccccc1)NCC1=CCCN(C1)CC(=O)N
• InChI: InChI=1S/C16H21N3O3/c17-15(20)11-19-8-4-5-13(10-19)9-18-16(21)12-22-14-6-2-1-3-7-14/h1-3,5-7H,4,8-12H2,(H2,17,20)(H,18,21)
• InChIKey: IQLZZNXPOGGLQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(carbamoylmethyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}-2-phenoxyacetamide
• IUPAC传统名: N-{[1-(carbamoylmethyl)-5,6-dihydro-2H-pyridin-3-yl]methyl}-2-phenoxyacetamide
• 别名: N-{[1-(2-amino-2-oxoethyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}-2-phenoxyacetamide

理论计算性质

JChem

• Acid pKa: 14.995471
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6195543
• LogD (pH = 7.4): -0.39985693
• Log P: -0.3029794
• 摩尔折射率: 84.1196 cm^3
• 极化性: 32.401764 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.22
• LOG S: -2.91
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 7