1-cyclopentyl-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)-6-oxopiperidine-3-carboxamide

• ChemBase编号: 464137
• 分子式: C18H28N4O2S
• 平均质量: 364.50552
• 单一同位素质量: 364.19329716
• SMILES: N1(CC(C(=O)NCCSCc2c(nc[nH]2)C)CCC1=O)C1CCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)NCCSCc1[nH]cnc1C
• InChI: InChI=1S/C18H28N4O2S/c1-13-16(21-12-20-13)11-25-9-8-19-18(24)14-6-7-17(23)22(10-14)15-4-2-3-5-15/h12,14-15H,2-11H2,1H3,(H,19,24)(H,20,21)
• InChIKey: JUNUOENNWJWIES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-(2-{[(5-methyl-3H-imidazol-4-yl)methyl]sulfanyl}ethyl)-6-oxopiperidine-3-carboxamide
• 别名: 1-cyclopentyl-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]thio}ethyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.141878
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.34999484
• LogD (pH = 7.4): 0.37938994
• Log P: 0.42878082
• 摩尔折射率: 100.3391 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: 0.3
• LOG S: -3.42
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 7