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

• ChemBase编号: 859615
• 分子式: C21H24N2O
• 平均质量: 320.42806
• 单一同位素质量: 320.1888634
• SMILES: N1(C(c2ccccc2)c2ccccc2)CC(=CCC1)CNC(=O)C
• Canonical SMILES: CC(=O)NCC1=CCCN(C1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H24N2O/c1-17(24)22-15-18-9-8-14-23(16-18)21(19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-7,9-13,21H,8,14-16H2,1H3,(H,22,24)
• InChIKey: HIGJXEZNOCEOPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.961709
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.13743474
• LogD (pH = 7.4): 1.8876284
• Log P: 3.0177896
• 摩尔折射率: 99.1461 cm^3
• 极化性: 38.304325 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.63
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5