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

• ChemBase编号: 823197
• 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)Cc3sccc3)CCC2)n(ccn1)C
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1nccn1C)Cc1cccs1
• InChI: InChI=1S/C16H19N3O2S/c1-18-8-6-17-16(18)15(21)12-4-2-7-19(11-12)14(20)10-13-5-3-9-22-13/h3,5-6,8-9,12H,2,4,7,10-11H2,1H3
• InChIKey: HKGDXXYDCHMPGM-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-2-yl)ethan-1-one
• IUPAC传统名: 1-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]-2-(thiophen-2-yl)ethanone
• 别名: (1-methyl-1H-imidazol-2-yl)[1-(2-thienylacetyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 15.6941
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.614102
• LogD (pH = 7.4): 1.6300848
• Log P: 1.6302931
• 摩尔折射率: 85.2448 cm^3
• 极化性: 32.45848 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