N-({1-[(4-methanesulfonylphenyl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)-N-methylacetamide

• ChemBase编号: 423712
• 分子式: C17H24N2O3S
• 平均质量: 336.44906
• 单一同位素质量: 336.15076364
• SMILES: S(=O)(=O)(c1ccc(CN2CC(=CCC2)CN(C(=O)C)C)cc1)C
• Canonical SMILES: CC(=O)N(CC1=CCCN(C1)Cc1ccc(cc1)S(=O)(=O)C)C
• InChI: InChI=1S/C17H24N2O3S/c1-14(20)18(2)11-16-5-4-10-19(13-16)12-15-6-8-17(9-7-15)23(3,21)22/h5-9H,4,10-13H2,1-3H3
• InChIKey: FRPLSAOOFWAZLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(4-methanesulfonylphenyl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)-N-methylacetamide
• IUPAC传统名: N-({1-[(4-methanesulfonylphenyl)methyl]-5,6-dihydro-2H-pyridin-3-yl}methyl)-N-methylacetamide
• 别名: N-methyl-N-({1-[4-(methylsulfonyl)benzyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 19.698076
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2636395
• LogD (pH = 7.4): 0.28331998
• Log P: 0.29753405
• 摩尔折射率: 93.7636 cm^3
• 极化性: 36.483284 Å^3
• 极化表面积: 57.69 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: 4
• 质子供体: 0
• Log P: -0.26
• LOG S: -2.74
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5