1-(furan-2-ylmethyl)-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 593467
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: c1(n(c(cn1)CNC(=O)C1CN(Cc2occc2)CCC1)C)SC
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)C1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C17H24N4O2S/c1-20-14(10-19-17(20)24-2)9-18-16(22)13-5-3-7-21(11-13)12-15-6-4-8-23-15/h4,6,8,10,13H,3,5,7,9,11-12H2,1-2H3,(H,18,22)
• InChIKey: HXIWBAPJHXJUQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.932728
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3652269
• LogD (pH = 7.4): 0.4449931
• Log P: 1.6827883
• 摩尔折射率: 96.5122 cm^3
• 极化性: 37.014015 Å^3
• 极化表面积: 63.3 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: 4
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.5
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6