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

• ChemBase编号: 367820
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: c1(C(=O)N2CC(OCc3cnccc3)CCC2)oc(C#CC(O)(C)C)cc1
• Canonical SMILES: O=C(c1ccc(o1)C#CC(O)(C)C)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C21H24N2O4/c1-21(2,25)10-9-17-7-8-19(27-17)20(24)23-12-4-6-18(14-23)26-15-16-5-3-11-22-13-16/h3,5,7-8,11,13,18,25H,4,6,12,14-15H2,1-2H3
• InChIKey: PYIZUKFDWWWVKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{5-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]furan-2-yl}but-3-yn-2-ol
• IUPAC传统名: 2-methyl-4-{5-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]furan-2-yl}but-3-yn-2-ol
• 别名: 2-methyl-4-(5-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]carbonyl}-2-furyl)but-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.583867
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5203733
• LogD (pH = 7.4): 1.579696
• Log P: 1.5805217
• 摩尔折射率: 99.4134 cm^3
• 极化性: 38.483967 Å^3
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.88
• LOG S: -2.19
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 6