2-methyl-4-{5-[3-(naphthalene-2-carbonyl)piperidine-1-carbonyl]furan-2-yl}but-3-yn-2-ol

• ChemBase编号: 397729
• 分子式: C26H25NO4
• 平均质量: 415.481
• 单一同位素质量: 415.17835829
• SMILES: c1(C(=O)N2CC(C(=O)c3cc4c(cc3)cccc4)CCC2)oc(C#CC(O)(C)C)cc1
• Canonical SMILES: O=C(c1ccc(o1)C#CC(O)(C)C)N1CCCC(C1)C(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C26H25NO4/c1-26(2,30)14-13-22-11-12-23(31-22)25(29)27-15-5-8-21(17-27)24(28)20-10-9-18-6-3-4-7-19(18)16-20/h3-4,6-7,9-12,16,21,30H,5,8,15,17H2,1-2H3
• InChIKey: LUNICTAGMFEQTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.583064
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6278658
• LogD (pH = 7.4): 3.6278656
• Log P: 3.6278658
• 摩尔折射率: 117.1982 cm^3
• 极化性: 46.226753 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: 2.83
• LOG S: -7.03
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 5