1-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-2-(thiophen-3-yl)ethan-1-one

• ChemBase编号: 532392
• 分子式: C16H19N3O2S
• 平均质量: 317.40596
• 单一同位素质量: 317.11979786
• SMILES: c1(C(=O)C2CN(C(=O)Cc3cscc3)CCC2)n(ccn1)C
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1nccn1C)Cc1cscc1
• InChI: InChI=1S/C16H19N3O2S/c1-18-7-5-17-16(18)15(21)13-3-2-6-19(10-13)14(20)9-12-4-8-22-11-12/h4-5,7-8,11,13H,2-3,6,9-10H2,1H3
• InChIKey: YQNZPUUWGNHESI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-2-(thiophen-3-yl)ethan-1-one
• IUPAC传统名: 1-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]-2-(thiophen-3-yl)ethanone
• 别名: (1-methyl-1H-imidazol-2-yl)[1-(3-thienylacetyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 15.694106
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4816626
• LogD (pH = 7.4): 1.4976453
• Log P: 1.4978536
• 摩尔折射率: 85.4607 cm^3
• 极化性: 32.456398 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.45
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4