4-ethyl-N-{[1-(2-hydroxypropyl)-1,2,3,6-tetrahydropyridin-4-yl]methyl}benzamide

• ChemBase编号: 544365
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: C(=O)(NCC1=CCN(CC(O)C)CC1)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)C(=O)NCC1=CCN(CC1)CC(O)C
• InChI: InChI=1S/C18H26N2O2/c1-3-15-4-6-17(7-5-15)18(22)19-12-16-8-10-20(11-9-16)13-14(2)21/h4-8,14,21H,3,9-13H2,1-2H3,(H,19,22)
• InChIKey: RFZSWZSUMPPGQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.953506
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.94398326
• LogD (pH = 7.4): 0.77456415
• Log P: 2.0477138
• 摩尔折射率: 91.2745 cm^3
• 极化性: 34.516296 Å^3
• 极化表面积: 52.57 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: 1.89
• LOG S: -3.02
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6