3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-(1-ethyl-1H-pyrazole-4-carbonyl)piperidine

• ChemBase编号: 727249
• 分子式: C24H25N3O2
• 平均质量: 387.4742
• 单一同位素质量: 387.19467706
• SMILES: c1(C(=O)N2CC(C(=O)c3c4c5c(cc3)CCc5ccc4)CCC2)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C24H25N3O2/c1-2-27-15-19(13-25-27)24(29)26-12-4-6-18(14-26)23(28)21-11-10-17-9-8-16-5-3-7-20(21)22(16)17/h3,5,7,10-11,13,15,18H,2,4,6,8-9,12,14H2,1H3
• InChIKey: WEELRGWTSIUJIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-(1-ethyl-1H-pyrazole-4-carbonyl)piperidine
• IUPAC传统名: 3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-(1-ethylpyrazole-4-carbonyl)piperidine
• 别名: 1,2-dihydro-5-acenaphthylenyl{1-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.306246
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5917442
• LogD (pH = 7.4): 3.5917568
• Log P: 3.591757
• 摩尔折射率: 125.3572 cm^3
• 极化性: 43.853367 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.74
• LOG S: -5.21
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3