3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-(1,2,5-thiadiazole-3-carbonyl)piperidine

• ChemBase编号: 687496
• 分子式: C21H19N3O2S
• 平均质量: 377.45946
• 单一同位素质量: 377.11979786
• SMILES: N1(C(=O)c2nsnc2)CC(C(=O)c2c3c4c(cc2)CCc4ccc3)CCC1
• Canonical SMILES: O=C(c1cnsn1)N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C21H19N3O2S/c25-20(15-4-2-10-24(12-15)21(26)18-11-22-27-23-18)17-9-8-14-7-6-13-3-1-5-16(17)19(13)14/h1,3,5,8-9,11,15H,2,4,6-7,10,12H2
• InChIKey: ZLEWQXMMQHNIDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-(1,2,5-thiadiazole-3-carbonyl)piperidine
• IUPAC传统名: 3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-(1,2,5-thiadiazole-3-carbonyl)piperidine
• 别名: 1,2-dihydro-5-acenaphthylenyl[1-(1,2,5-thiadiazol-3-ylcarbonyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.305544
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.575391
• LogD (pH = 7.4): 3.575391
• Log P: 3.575391
• 摩尔折射率: 106.1094 cm^3
• 极化性: 40.38358 Å^3
• 极化表面积: 63.16 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: 4
• 质子供体: 0
• Log P: 3.72
• LOG S: -3.95
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 3