1-{5-[3-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 408979
• 分子式: C16H19N3O2S
• 平均质量: 317.40596
• 单一同位素质量: 317.11979786
• SMILES: c1(sc(cc1)C(=O)C)C(=O)N1CC(c2n(ccn2)C)CCC1
• Canonical SMILES: O=C(c1ccc(s1)C(=O)C)N1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C16H19N3O2S/c1-11(20)13-5-6-14(22-13)16(21)19-8-3-4-12(10-19)15-17-7-9-18(15)2/h5-7,9,12H,3-4,8,10H2,1-2H3
• InChIKey: FDTDTSBMPWEVFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[3-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]thiophen-2-yl}ethan-1-one
• IUPAC传统名: 1-{5-[3-(1-methylimidazol-2-yl)piperidine-1-carbonyl]thiophen-2-yl}ethanone
• 别名: 1-(5-{[3-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.686743
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8457051
• LogD (pH = 7.4): 1.4973025
• Log P: 1.528087
• 摩尔折射率: 85.941 cm^3
• 极化性: 32.270424 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.58
• LOG S: -2.01
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3