N-[(1-{5-[(methylsulfanyl)methyl]pyridin-2-yl}piperidin-4-yl)methyl]acetamide

• ChemBase编号: 676959
• 分子式: C15H23N3OS
• 平均质量: 293.42762
• 单一同位素质量: 293.15618337
• SMILES: N1(c2ncc(cc2)CSC)CCC(CNC(=O)C)CC1
• Canonical SMILES: CSCc1ccc(nc1)N1CCC(CC1)CNC(=O)C
• InChI: InChI=1S/C15H23N3OS/c1-12(19)16-9-13-5-7-18(8-6-13)15-4-3-14(10-17-15)11-20-2/h3-4,10,13H,5-9,11H2,1-2H3,(H,16,19)
• InChIKey: RXMZCVNSKNQMIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{5-[(methylsulfanyl)methyl]pyridin-2-yl}piperidin-4-yl)methyl]acetamide
• IUPAC传统名: N-[(1-{5-[(methylsulfanyl)methyl]pyridin-2-yl}piperidin-4-yl)methyl]acetamide
• 别名: N-[(1-{5-[(methylthio)methyl]-2-pyridinyl}-4-piperidinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.626935
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1351614
• LogD (pH = 7.4): 1.7963518
• Log P: 1.8197287
• 摩尔折射率: 85.7823 cm^3
• 极化性: 32.521023 Å^3
• 极化表面积: 45.23 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: 2
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.01
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5