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

• ChemBase编号: 466693
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)c1oc(C#CC(O)(C)C)cc1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)c1ccc(o1)C#CC(O)(C)C
• InChI: InChI=1S/C20H25N3O3/c1-20(2,25)11-9-17-7-8-18(26-17)19(24)23-14-4-3-6-16(23)10-15-22-13-5-12-21-22/h5,7-8,12-13,16,25H,3-4,6,10,14-15H2,1-2H3
• InChIKey: KLTZYTSRQQIZOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.583859
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8546697
• LogD (pH = 7.4): 1.8548038
• Log P: 1.8548058
• 摩尔折射率: 108.373 cm^3
• 极化性: 37.343254 Å^3
• 极化表面积: 71.5 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: 4
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.67
• 极化表面积: 71.5 Å^2
• 可自由旋转的化学键: 6