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

• ChemBase编号: 575774
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: N1(CC(C(=O)NCc2n(c(nc2)SC)C)CCC1=O)C1CCCC1
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)C1CCC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C17H26N4O2S/c1-20-14(10-19-17(20)24-2)9-18-16(23)12-7-8-15(22)21(11-12)13-5-3-4-6-13/h10,12-13H,3-9,11H2,1-2H3,(H,18,23)
• InChIKey: VNGRIGUFDJRYML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.289672
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.206104
• LogD (pH = 7.4): 1.2995088
• Log P: 1.3008702
• 摩尔折射率: 95.5474 cm^3
• 极化性: 36.889774 Å^3
• 极化表面积: 67.23 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: 0.71
• LOG S: -2.36
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5