N-methyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}-2-(2-oxopiperidin-1-yl)acetamide

• ChemBase编号: 395617
• 分子式: C18H26N2O2S
• 平均质量: 334.47624
• 单一同位素质量: 334.17149908
• SMILES: N1(C(=O)CCCC1)CC(=O)N(CCCSc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)SCCCN(C(=O)CN1CCCCC1=O)C
• InChI: InChI=1S/C18H26N2O2S/c1-15-7-9-16(10-8-15)23-13-5-11-19(2)18(22)14-20-12-4-3-6-17(20)21/h7-10H,3-6,11-14H2,1-2H3
• InChIKey: OXFZVQNBEKBLTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}-2-(2-oxopiperidin-1-yl)acetamide
• IUPAC传统名: N-methyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}-2-(2-oxopiperidin-1-yl)acetamide
• 别名: N-methyl-N-{3-[(4-methylphenyl)thio]propyl}-2-(2-oxopiperidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 19.512924
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1065693
• LogD (pH = 7.4): 2.1065695
• Log P: 2.1065695
• 摩尔折射率: 96.2595 cm^3
• 极化性: 37.079655 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.62
• LOG S: -3.88
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7