N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-2-(1-methylpiperidin-2-yl)acetamide

• ChemBase编号: 687639
• 分子式: C18H28N2OS
• 平均质量: 320.49272
• 单一同位素质量: 320.19223453
• SMILES: C(=O)(CC1N(C)CCCC1)N(CCSc1ccc(cc1)C)C
• Canonical SMILES: CN1CCCCC1CC(=O)N(CCSc1ccc(cc1)C)C
• InChI: InChI=1S/C18H28N2OS/c1-15-7-9-17(10-8-15)22-13-12-20(3)18(21)14-16-6-4-5-11-19(16)2/h7-10,16H,4-6,11-14H2,1-3H3
• InChIKey: CHOKWUPOWDEXAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.22678743
• LogD (pH = 7.4): 1.1115628
• Log P: 3.1393821
• 摩尔折射率: 96.2922 cm^3
• 极化性: 37.412163 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.21
• LOG S: -4.28
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6