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

• ChemBase编号: 590120
• 分子式: C24H24N2O2
• 平均质量: 372.45956
• 单一同位素质量: 372.18377802
• SMILES: c1(C(=O)N2CC(C(=O)c3c4c5c(cc3)CCc5ccc4)CCC2)[nH]cc(c1)C
• Canonical SMILES: Cc1c[nH]c(c1)C(=O)N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C24H24N2O2/c1-15-12-21(25-13-15)24(28)26-11-3-5-18(14-26)23(27)20-10-9-17-8-7-16-4-2-6-19(20)22(16)17/h2,4,6,9-10,12-13,18,25H,3,5,7-8,11,14H2,1H3
• InChIKey: NNCNMATZXPOWST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-(4-methyl-1H-pyrrole-2-carbonyl)piperidine
• IUPAC传统名: 3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-(4-methyl-1H-pyrrole-2-carbonyl)piperidine
• 别名: 1,2-dihydroacenaphthylen-5-yl{1-[(4-methyl-1H-pyrrol-2-yl)carbonyl]piperidin-3-yl}methanone

理论计算性质

JChem

• Acid pKa: 14.728477
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.3203955
• LogD (pH = 7.4): 4.3203955
• Log P: 4.3203955
• 摩尔折射率: 111.3827 cm^3
• 极化性: 42.927044 Å^3
• 极化表面积: 53.17 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: 2
• 质子供体: 1
• Log P: 2.95
• LOG S: -5.54
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 3