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

• ChemBase编号: 485150
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: N1(CC(C(=O)NCCSc2n(ccn2)C)CCC1=O)C1CCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)NCCSc1nccn1C
• InChI: InChI=1S/C17H26N4O2S/c1-20-10-8-19-17(20)24-11-9-18-16(23)13-6-7-15(22)21(12-13)14-4-2-3-5-14/h8,10,13-14H,2-7,9,11-12H2,1H3,(H,18,23)
• InChIKey: XEZUQJARKPOYFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.505097
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0207903
• LogD (pH = 7.4): 1.1955448
• Log P: 1.1984314
• 摩尔折射率: 95.3495 cm^3
• 极化性: 36.893707 Å^3
• 极化表面积: 67.23 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: 1.56
• LOG S: -4.18
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6