N-(1-methylpiperidin-4-yl)-2-(methylsulfanyl)-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 590861
• 分子式: C15H23N3OS
• 平均质量: 293.42762
• 单一同位素质量: 293.15618337
• SMILES: N(C(=O)CSC)(C1CCN(CC1)C)Cc1ccncc1
• Canonical SMILES: CSCC(=O)N(C1CCN(CC1)C)Cc1ccncc1
• InChI: InChI=1S/C15H23N3OS/c1-17-9-5-14(6-10-17)18(15(19)12-20-2)11-13-3-7-16-8-4-13/h3-4,7-8,14H,5-6,9-12H2,1-2H3
• InChIKey: CNDDTNVPQRQROK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methylpiperidin-4-yl)-2-(methylsulfanyl)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: N-(1-methylpiperidin-4-yl)-2-(methylsulfanyl)-N-(pyridin-4-ylmethyl)acetamide
• 别名: N-(1-methyl-4-piperidinyl)-2-(methylthio)-N-(4-pyridinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.3822196
• LogD (pH = 7.4): -0.5230927
• Log P: 0.5642452
• 摩尔折射率: 84.6463 cm^3
• 极化性: 32.909748 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 0.86
• LOG S: -0.77
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5