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

• ChemBase编号: 721102
• 分子式: C16H28N4OS
• 平均质量: 324.48472
• 单一同位素质量: 324.19838254
• SMILES: c1(n(c(cn1)CNC(=O)CC1CCN(CC1)C(C)C)C)SC
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C16H28N4OS/c1-12(2)20-7-5-13(6-8-20)9-15(21)17-10-14-11-18-16(22-4)19(14)3/h11-13H,5-10H2,1-4H3,(H,17,21)
• InChIKey: RREQKMRCOPFZMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.601034
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7253184
• LogD (pH = 7.4): -0.22179298
• Log P: 1.7041454
• 摩尔折射率: 93.4052 cm^3
• 极化性: 36.069973 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: 1.35
• LOG S: -2.72
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6