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

• ChemBase编号: 570635
• 分子式: C23H22N2O3
• 平均质量: 374.43238
• 单一同位素质量: 374.16304257
• SMILES: c1(C(=O)N2CC(C(=O)c3c4c5c(cc3)CCc5ccc4)CCC2)noc(c1)C
• Canonical SMILES: Cc1onc(c1)C(=O)N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C23H22N2O3/c1-14-12-20(24-28-14)23(27)25-11-3-5-17(13-25)22(26)19-10-9-16-8-7-15-4-2-6-18(19)21(15)16/h2,4,6,9-10,12,17H,3,5,7-8,11,13H2,1H3
• InChIKey: CRIPNYNRTBHBAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.305546
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.757046
• LogD (pH = 7.4): 3.757046
• Log P: 3.757046
• 摩尔折射率: 107.9249 cm^3
• 极化性: 41.183727 Å^3
• 极化表面积: 63.41 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: 3.35
• LOG S: -4.6
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 3