2-(1-ethylpiperidin-4-yl)-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}acetamide

• ChemBase编号: 352944
• 分子式: C15H26N4OS
• 平均质量: 310.45814
• 单一同位素质量: 310.18273247
• SMILES: c1(n(c(cn1)CNC(=O)CC1CCN(CC1)CC)C)SC
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NCc1cnc(n1C)SC
• InChI: InChI=1S/C15H26N4OS/c1-4-19-7-5-12(6-8-19)9-14(20)16-10-13-11-17-15(21-3)18(13)2/h11-12H,4-10H2,1-3H3,(H,16,20)
• InChIKey: CNCFUHIAERCNKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethylpiperidin-4-yl)-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-(1-ethylpiperidin-4-yl)-N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}acetamide
• 别名: 2-(1-ethyl-4-piperidinyl)-N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.554098
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.031603
• LogD (pH = 7.4): -0.3679432
• Log P: 1.2875705
• 摩尔折射率: 88.9864 cm^3
• 极化性: 34.229404 Å^3
• 极化表面积: 50.16 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: 1.0
• LOG S: -2.32
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6