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

• ChemBase编号: 447018
• 分子式: C15H20N2OS
• 平均质量: 276.3971
• 单一同位素质量: 276.12963427
• SMILES: N1(CC=C(CNC(=O)CSc2ccccc2)CC1)C
• Canonical SMILES: CN1CCC(=CC1)CNC(=O)CSc1ccccc1
• InChI: InChI=1S/C15H20N2OS/c1-17-9-7-13(8-10-17)11-16-15(18)12-19-14-5-3-2-4-6-14/h2-7H,8-12H2,1H3,(H,16,18)
• InChIKey: NESLOJUXWPPAMT-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-(phenylsulfanyl)acetamide
• IUPAC传统名: N-[(1-methyl-3,6-dihydro-2H-pyridin-4-yl)methyl]-2-(phenylsulfanyl)acetamide
• 别名: N-[(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)methyl]-2-(phenylthio)acetamide

理论计算性质

JChem

• Acid pKa: 15.590522
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.4331157
• LogD (pH = 7.4): 0.3040011
• Log P: 1.5005344
• 摩尔折射率: 82.6561 cm^3
• 极化性: 31.721134 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: 1.65
• LOG S: -2.63
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5