4-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]pyridin-1-ium-1-olate

• ChemBase编号: 765100
• 分子式: C24H22N2O3
• 平均质量: 386.44308
• 单一同位素质量: 386.16304257
• SMILES: N1(C(=O)c2cc[n+]([O-])cc2)CC(C(=O)c2c3c4c(cc2)CCc4ccc3)CCC1
• Canonical SMILES: [O-][n+]1ccc(cc1)C(=O)N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C24H22N2O3/c27-23(21-9-8-17-7-6-16-3-1-5-20(21)22(16)17)19-4-2-12-25(15-19)24(28)18-10-13-26(29)14-11-18/h1,3,5,8-11,13-14,19H,2,4,6-7,12,15H2
• InChIKey: ZCQMXENLUQAJCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]pyridin-1-ium-1-olate
• IUPAC传统名: 4-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]pyridin-1-ium-1-olate
• 别名: 1,2-dihydro-5-acenaphthylenyl[1-(1-oxidoisonicotinoyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.306267
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3292556
• LogD (pH = 7.4): 2.3292596
• Log P: 2.3292596
• 摩尔折射率: 112.8606 cm^3
• 极化性: 42.992844 Å^3
• 极化表面积: 64.32 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: 2.48
• LOG S: -5.02
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 3