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

• ChemBase编号: 455994
• 分子式: C22H21N3O2
• 平均质量: 359.42104
• 单一同位素质量: 359.16337693
• SMILES: c1(C(=O)N2CC(C(=O)c3c4c5c(cc3)CCc5ccc4)CCC2)nc[nH]c1
• Canonical SMILES: O=C(c1nc[nH]c1)N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C22H21N3O2/c26-21(16-4-2-10-25(12-16)22(27)19-11-23-13-24-19)18-9-8-15-7-6-14-3-1-5-17(18)20(14)15/h1,3,5,8-9,11,13,16H,2,4,6-7,10,12H2,(H,23,24)
• InChIKey: IRXVHKAICSCOOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-(1H-imidazole-4-carbonyl)piperidine
• IUPAC传统名: 3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-(1H-imidazole-4-carbonyl)piperidine
• 别名: 1,2-dihydro-5-acenaphthylenyl[1-(1H-imidazol-4-ylcarbonyl)-3-piperidinyl]methanone

理论计算性质

Provided by Chembridge

• Log P: 2.85
• LOG S: -4.23
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 104.288 cm^3
• 极化性: 40.256824 Å^3
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 10.881822
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0676887
• LogD (pH = 7.4): 3.0742445
• Log P: 3.0744693