N-[(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)methyl]-2-phenylbutanamide

• ChemBase编号: 463399
• 分子式: C17H24N2O
• 平均质量: 272.38526
• 单一同位素质量: 272.1888634
• SMILES: C(=O)(NCC1=CCN(CC1)C)C(c1ccccc1)CC
• Canonical SMILES: CCC(c1ccccc1)C(=O)NCC1=CCN(CC1)C
• InChI: InChI=1S/C17H24N2O/c1-3-16(15-7-5-4-6-8-15)17(20)18-13-14-9-11-19(2)12-10-14/h4-9,16H,3,10-13H2,1-2H3,(H,18,20)
• InChIKey: YGFVJXQCIGJDNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.927509
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.60267913
• LogD (pH = 7.4): 1.1344378
• Log P: 2.330971
• 摩尔折射率: 84.1481 cm^3
• 极化性: 32.37162 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: 1.75
• LOG S: -2.68
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5