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

• ChemBase编号: 428245
• 分子式: C18H28N4O2S
• 平均质量: 364.50552
• 单一同位素质量: 364.19329716
• SMILES: N1(C(=O)C2CCC2)CCC(C(=O)NCCSCc2c(nc[nH]2)C)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCC1)NCCSCc1[nH]cnc1C
• InChI: InChI=1S/C18H28N4O2S/c1-13-16(21-12-20-13)11-25-10-7-19-17(23)14-5-8-22(9-6-14)18(24)15-3-2-4-15/h12,14-15H,2-11H2,1H3,(H,19,23)(H,20,21)
• InChIKey: GMIWCCDCJZQQNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.142463
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.457445
• LogD (pH = 7.4): 0.27194002
• Log P: 0.32133088
• 摩尔折射率: 100.7258 cm^3
• 极化性: 38.73005 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.12
• LOG S: -3.27
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 7