N-methyl-2-[methyl(piperidin-4-yl)amino]-N-{[3-(methylsulfanyl)phenyl]methyl}acetamide

• ChemBase编号: 574370
• 分子式: C17H27N3OS
• 平均质量: 321.48078
• 单一同位素质量: 321.1874835
• SMILES: C(=O)(N(Cc1cc(SC)ccc1)C)CN(C1CCNCC1)C
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)CN(C1CCNCC1)C)C
• InChI: InChI=1S/C17H27N3OS/c1-19(15-7-9-18-10-8-15)13-17(21)20(2)12-14-5-4-6-16(11-14)22-3/h4-6,11,15,18H,7-10,12-13H2,1-3H3
• InChIKey: OOHGZDNSEYBUGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[methyl(piperidin-4-yl)amino]-N-{[3-(methylsulfanyl)phenyl]methyl}acetamide
• IUPAC传统名: N-methyl-2-[methyl(piperidin-4-yl)amino]-N-{[3-(methylsulfanyl)phenyl]methyl}acetamide
• 别名: N~1~,N~2~-dimethyl-N~1~-[3-(methylthio)benzyl]-N~2~-piperidin-4-ylglycinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.0482168
• LogD (pH = 7.4): -1.4520415
• Log P: 1.3050108
• 摩尔折射率: 95.2162 cm^3
• 极化性: 37.16601 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.17
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6