4-(5-methylpyridin-2-yl)-1-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]piperidin-4-ol

• ChemBase编号: 642530
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(C(=O)N2CCC(c3ncc(cc3)C)(CC2)O)oc(cc1)Cn1nccc1
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1ccc(o1)Cn1cccn1
• InChI: InChI=1S/C20H22N4O3/c1-15-3-6-18(21-13-15)20(26)7-11-23(12-8-20)19(25)17-5-4-16(27-17)14-24-10-2-9-22-24/h2-6,9-10,13,26H,7-8,11-12,14H2,1H3
• InChIKey: PWRWLRZSTIZINN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methylpyridin-2-yl)-1-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]piperidin-4-ol
• IUPAC传统名: 4-(5-methylpyridin-2-yl)-1-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]piperidin-4-ol
• 别名: 4-(5-methylpyridin-2-yl)-1-[5-(1H-pyrazol-1-ylmethyl)-2-furoyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.397558
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.93301183
• LogD (pH = 7.4): 1.0499849
• Log P: 1.0517199
• 摩尔折射率: 111.453 cm^3
• 极化性: 37.78247 Å^3
• 极化表面积: 84.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.28
• LOG S: -3.42
• 极化表面积: 84.39 Å^2
• 可自由旋转的化学键: 4