1-acetyl-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)piperidine-3-carboxamide

• ChemBase编号: 639195
• 分子式: C15H24N4O2S
• 平均质量: 324.44166
• 单一同位素质量: 324.16199703
• SMILES: N1(C(=O)C)CC(C(=O)NCCSCc2c(nc[nH]2)C)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)C)NCCSCc1[nH]cnc1C
• InChI: InChI=1S/C15H24N4O2S/c1-11-14(18-10-17-11)9-22-7-5-16-15(21)13-4-3-6-19(8-13)12(2)20/h10,13H,3-9H2,1-2H3,(H,16,21)(H,17,18)
• InChIKey: CKSLPRFPGQXKDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-acetyl-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-acetyl-N-(2-{[(5-methyl-3H-imidazol-4-yl)methyl]sulfanyl}ethyl)piperidine-3-carboxamide
• 别名: 1-acetyl-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]thio}ethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.1406
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.525902
• LogD (pH = 7.4): -0.79651743
• Log P: -0.7471265
• 摩尔折射率: 88.5716 cm^3
• 极化性: 33.942844 Å^3
• 极化表面积: 78.09 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: 2
• Log P: -0.76
• LOG S: -2.23
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6