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

• ChemBase编号: 471098
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: c1(C(=O)N2CC(C(=O)c3c4c5c(cc3)CCc5ccc4)CCC2)n(ncc1)C
• Canonical SMILES: O=C(c1ccc2c3c1cccc3CC2)C1CCCN(C1)C(=O)c1ccnn1C
• InChI: InChI=1S/C23H23N3O2/c1-25-20(11-12-24-25)23(28)26-13-3-5-17(14-26)22(27)19-10-9-16-8-7-15-4-2-6-18(19)21(15)16/h2,4,6,9-12,17H,3,5,7-8,13-14H2,1H3
• InChIKey: DWFGZPLLWAEJGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.30566
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1549354
• LogD (pH = 7.4): 3.15495
• Log P: 3.1549501
• 摩尔折射率: 120.4861 cm^3
• 极化性: 42.01117 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: 3.21
• LOG S: -4.83
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3