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

• ChemBase编号: 318224
• 分子式: C17H24N2OS
• 平均质量: 304.45026
• 单一同位素质量: 304.1609344
• SMILES: N1(CC=C(CC(NC(=O)CSc2ccccc2)C)CC1)C
• Canonical SMILES: CN1CCC(=CC1)CC(NC(=O)CSc1ccccc1)C
• InChI: InChI=1S/C17H24N2OS/c1-14(12-15-8-10-19(2)11-9-15)18-17(20)13-21-16-6-4-3-5-7-16/h3-8,14H,9-13H2,1-2H3,(H,18,20)
• InChIKey: OGZLAWFPMWOJPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 35.410774 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.713627
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.79111546
• LogD (pH = 7.4): 0.9255221
• Log P: 2.2057707
• 摩尔折射率: 91.8299 cm^3

Provided by Chembridge

• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 2
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.65