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

• ChemBase编号: 328525
• 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)C1CCN(CC1)C(C)C)C)SC
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C15H26N4OS/c1-11(2)19-7-5-12(6-8-19)14(20)16-9-13-10-17-15(21-4)18(13)3/h10-12H,5-9H2,1-4H3,(H,16,20)
• InChIKey: JNYWIFPLCIIJLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.501745
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9535849
• LogD (pH = 7.4): -0.5437286
• Log P: 1.5155439
• 摩尔折射率: 88.8301 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.38
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5