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

• ChemBase编号: 786726
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: c1(C(=O)N2CC(C(=O)c3c4c5c(cc3)CCc5ccc4)CCC2)nonc1C
• Canonical SMILES: Cc1nonc1C(=O)N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C22H21N3O3/c1-13-20(24-28-23-13)22(27)25-11-3-5-16(12-25)21(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: HHHORXCHKSJUNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.305532
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9131548
• LogD (pH = 7.4): 2.9131548
• Log P: 2.9131548
• 摩尔折射率: 106.2953 cm^3
• 极化性: 40.31662 Å^3
• 极化表面积: 76.3 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: 5
• 质子供体: 0
• Log P: 3.85
• LOG S: -3.75
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 3