3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-(1,5-dimethyl-1H-pyrazole-3-carbonyl)piperidine

• ChemBase编号: 371839
• 分子式: C24H25N3O2
• 平均质量: 387.4742
• 单一同位素质量: 387.19467706
• SMILES: c1(nn(c(c1)C)C)C(=O)N1CC(C(=O)c2c3c4c(cc2)CCc4ccc3)CCC1
• Canonical SMILES: O=C(c1cc(n(n1)C)C)N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C24H25N3O2/c1-15-13-21(25-26(15)2)24(29)27-12-4-6-18(14-27)23(28)20-11-10-17-9-8-16-5-3-7-19(20)22(16)17/h3,5,7,10-11,13,18H,4,6,8-9,12,14H2,1-2H3
• InChIKey: CXJLBASCOIWSSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-(1,5-dimethyl-1H-pyrazole-3-carbonyl)piperidine
• IUPAC传统名: 3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-(1,5-dimethylpyrazole-3-carbonyl)piperidine
• 别名: 1,2-dihydro-5-acenaphthylenyl{1-[(1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.305552
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8203568
• LogD (pH = 7.4): 3.8203607
• Log P: 3.8203607
• 摩尔折射率: 125.3863 cm^3
• 极化性: 43.777626 Å^3
• 极化表面积: 55.2 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: 3.48
• LOG S: -5.52
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3