4-{5-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]furan-2-yl}-2-methylbut-3-yn-2-ol

• ChemBase编号: 835968
• 分子式: C28H27NO4
• 平均质量: 441.51828
• 单一同位素质量: 441.19400835
• SMILES: c1(C(=O)N2CC(C(=O)c3c4c5c(cc3)CCc5ccc4)CCC2)oc(C#CC(O)(C)C)cc1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2)c1ccc(o1)C#CC(O)(C)C
• InChI: InChI=1S/C28H27NO4/c1-28(2,32)15-14-21-11-13-24(33-21)27(31)29-16-4-6-20(17-29)26(30)23-12-10-19-9-8-18-5-3-7-22(23)25(18)19/h3,5,7,10-13,20,32H,4,6,8-9,16-17H2,1-2H3
• InChIKey: KZNCGBNMDWUFIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]furan-2-yl}-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-{5-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]furan-2-yl}-2-methylbut-3-yn-2-ol
• 别名: 1,2-dihydro-5-acenaphthylenyl{1-[5-(3-hydroxy-3-methyl-1-butyn-1-yl)-2-furoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 13.58305
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.190983
• LogD (pH = 7.4): 4.1909823
• Log P: 4.190983
• 摩尔折射率: 125.4784 cm^3
• 极化性: 49.025158 Å^3
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.28
• LOG S: -7.33
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 5