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

• ChemBase编号: 755389
• 分子式: C19H19N3O2S
• 平均质量: 353.43806
• 单一同位素质量: 353.11979786
• SMILES: c1(C(=O)N2CC(C(=O)c3n(ccn3)C)CCC2)sc2c(c1)cccc2
• Canonical SMILES: O=C(c1cc2c(s1)cccc2)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C19H19N3O2S/c1-21-10-8-20-18(21)17(23)14-6-4-9-22(12-14)19(24)16-11-13-5-2-3-7-15(13)25-16/h2-3,5,7-8,10-11,14H,4,6,9,12H2,1H3
• InChIKey: YPQOSEISVNZLHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.689434
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7295196
• LogD (pH = 7.4): 2.7455022
• Log P: 2.7457106
• 摩尔折射率: 97.4277 cm^3
• 极化性: 37.897106 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: 2.5
• LOG S: -3.91
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3