1-(1-benzothiophene-5-carbonyl)-3-(1-methyl-1H-imidazole-2-carbonyl)piperidine

• ChemBase编号: 392562
• 分子式: C19H19N3O2S
• 平均质量: 353.43806
• 单一同位素质量: 353.11979786
• SMILES: c1(C(=O)C2CN(C(=O)c3cc4c(scc4)cc3)CCC2)n(ccn1)C
• Canonical SMILES: O=C(c1ccc2c(c1)ccs2)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C19H19N3O2S/c1-21-9-7-20-18(21)17(23)15-3-2-8-22(12-15)19(24)14-4-5-16-13(11-14)6-10-25-16/h4-7,9-11,15H,2-3,8,12H2,1H3
• InChIKey: DZEBIYWOTVFANE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-benzothiophene-5-carbonyl)-3-(1-methyl-1H-imidazole-2-carbonyl)piperidine
• IUPAC传统名: 1-(1-benzothiophene-5-carbonyl)-3-(1-methylimidazole-2-carbonyl)piperidine
• 别名: [1-(1-benzothien-5-ylcarbonyl)-3-piperidinyl](1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.689796
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.59708
• LogD (pH = 7.4): 2.6130629
• Log P: 2.6132712
• 摩尔折射率: 97.6436 cm^3
• 极化性: 37.87765 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: 2.58
• LOG S: -3.98
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3