3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidine

• ChemBase编号: 826053
• 分子式: C22H21N3O2S
• 平均质量: 391.48604
• 单一同位素质量: 391.13544793
• SMILES: c1(C(=O)N2CC(C(=O)c3c4c5c(cc3)CCc5ccc4)CCC2)c(nns1)C
• Canonical SMILES: Cc1nnsc1C(=O)N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C22H21N3O2S/c1-13-21(28-24-23-13)22(27)25-11-3-5-16(12-25)20(26)18-10-9-15-8-7-14-4-2-6-17(18)19(14)15/h2,4,6,9-10,16H,3,5,7-8,11-12H2,1H3
• InChIKey: DGXGHGIYGOSXCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidine
• IUPAC传统名: 3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidine
• 别名: 1,2-dihydro-5-acenaphthylenyl{1-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-3-piperidinyl}methanone

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 16.30588
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.659636
• LogD (pH = 7.4): 3.6596363
• Log P: 3.6596363
• 摩尔折射率: 110.3788 cm^3
• 极化性: 42.13271 Å^3
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.48
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 3